(2R,3R,4aR,5aS,7S,8S,9aS,10aR)-2,3,7,8-Tetramethoxy-2,3,7,8-tetramethyl-10-[(trifluoromethanesulfonyl)oxy]decahydrobenzo[1,2-b:4,5-b']bis[1,4]dioxin-5-yl benzoate
CAS Number: 1068089-34-8
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C[C@@]1(OC)O[C@@H](C([C@H]([C@@H](C2OS(C(F)(F)F)(=O)=O)O[C@]3(C)OC)O[C@]3(C)OC)OC(c3ccccc3)=O)[C@H]2O[C@@]1(C)OC
Molecule Information
Mutagenic: high Tumorigenic: low Irritant: none
Formula
C26H35O13F3S
Molecular Weight
644.611
Drug-likeness
-35.979
CAS
1068089-34-8
InChI key
JKOKAMIFWNDNGM-MSBLFLNOSA-N
SMILES
C[C@@]1(OC)O[C@@H](C([C@H]([C@@H](C2OS(C(F)(F)F)(=O)=O)O[C@]3(C)OC)O[C@]3(C)OC)OC(c3ccccc3)=O)[C@H]2O[C@@]1(C)OC
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
low
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 1068089-34-8 |
| Molecule Name | (2R,3R,4aR,5aS,7S,8S,9aS,10aR)-2,3,7,8-Tetramethoxy-2,3,7,8-tetramethyl-10-[(trifluoromethanesulfonyl)oxy]decahydrobenzo[1,2-b:4,5-b']bis[1,4]dioxin-5-yl benzoate |
| Molecular Formula | C26H35O13F3S |
| SMILES | C[C@@]1(OC)O[C@@H](C([C@H]([C@@H](C2OS(C(F)(F)F)(=O)=O)O[C@]3(C)OC)O[C@]3(C)OC)OC(c3ccccc3)=O)[C@H]2O[C@@]1(C)OC |
| InChI | InChI=1S/C26H35F3O13S/c1-22(33-5)24(3,35-7)40-18-16(38-22)15(37-21(30)14-12-10-9-11-13-14)17-19(20(18)42-43(31,32)26(27,28)29)41-25(4,36-8)23(2,34-6)39-17/h9-13,15-20H,1-8H3/t15?,16-,17-,18-,19+,20?,22-,23+,24-,25+/m0/s1 |
| InChI Key | JKOKAMIFWNDNGM-MSBLFLNOSA-N |
| CanonicalSyTyLFy | 45e2029bd10598e6 |
| TotalMolweight | 644.611 |
| Molecular Weight | 644.611 |
| MonoisotopicMass | 644.175049 |
| CLogP | 3.1068 |
| CLogS | -4.109 |
| H Acceptors | 13 |
| TotalSurfaceArea | 423.27 |
| Relative PSA | 0.33459 |
| PolarSurfaceArea | 151.89 |
| Drug-likeness | -35.979 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.32558 |
| Molecula Flexibility | 0.2974 |
| Molecular Complexity | 1.0514 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| StereoCenters | 10 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 30 |
| Symmetricatoms | 5 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |