Chemical : (1R,2S,3R,4R,5R)-3,4-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl 4-methylbenzene-1-sulfonate (non-preferred name)
Casrn : 23643-29-0 |
MolName : (1R,2S,3R,4R,5R)-3,4-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl 4-methylbenzene-1-sulfonate (non-preferred name) |
MolecularFormula : C13H16O7S |
Smiles : Cc(cc1)ccc1S(O[C@H]([C@@H]1O[C@H]([C@@H]2O)OC1)[C@@H]2O)(=O)=O |
InChI : InChI=1S/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-9-6-18-13(19-9)11(15)10(12)14/h2-5,9-15H,6H2,1H3/t9-,10-,11-,12-,13-/m1/s1 |
InChIK : UQADBXIDJFBONH-SYLRKERUSA-N |
CanonicalSyTyLFy : 5eb0e5705da8b52a |
TotalMolweight : 316.329 |
Molweight : 316.329 |
MonoisotopicMass : 316.061675 |
CLogP : -0.4048 |
CLogS : -1.174 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 206.06 |
Relative PSA : 0.41143 |
PolarSurfaceArea : 110.67 |
Druglikeness : -17.344 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.52381 |
Molecula Flexibility : 0.41138 |
Molecular Complexity : 0.83928 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
2 Click to Load Molecule - (1R,2S,3R,4R,5R)-3,4-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl 4-methylbenzene-1-sulfonate (non-preferred name)
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