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(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-{[tert-Butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

CAS Number: 82978-03-8
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CC[C@@H](C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O[Si](C)(C)C(C)(C)C)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C30H50O5Si
Molecular Weight
518.808
Drug-likeness
-78.847
CAS
82978-03-8
InChI key
YZUJIMXHROAZNZ-IBSQDZCZSA-N
SMILES
CC[C@@H](C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O[Si](C)(C)C(C)(C)C)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 82978-03-8
Molecule Name (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-{[tert-Butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate
Molecular Formula C30H50O5Si
SMILES CC[C@@H](C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O[Si](C)(C)C(C)(C)C)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O
InChI InChI=1S/C30H50O5Si/c1-10-20(3)29(32)34-26-16-19(2)15-22-12-11-21(4)25(28(22)26)14-13-23-17-24(18-27(31)33-23)35-36(8,9)30(5,6)7/h11-12,15,19-21,23-26,28H,10,13-14,16-18H2,1-9H3/t19-,20-,21+,23+,24-,25+,26+,28+/m1/s1
InChI Key YZUJIMXHROAZNZ-IBSQDZCZSA-N
CanonicalSyTyLFy 4d62da32dc36c4ee
TotalMolweight 518.808
Molecular Weight 518.808
MonoisotopicMass 518.342752
CLogP 6.8291
CLogS -5.3
H Acceptors 5
TotalSurfaceArea 406.52
Relative PSA 0.13795
PolarSurfaceArea 61.83
Drug-likeness -78.847
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.47222
Molecula Flexibility 0.47393
Molecular Complexity 0.88866
Fragments 1
Non HAtoms 36
NonCHAtoms 6
Electronegative Atoms 5
StereoCenters 8
Rotatable Bond 10
Rings Closures 3
Small Rings 3
Sp3Atoms 27
Symmetricatoms 3
StereoCon this enantiomer

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