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

CAS Number: 136980-32-0
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CC[C@H](C)C(O[C@@H](C1)[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]1O[Si](C)(C)C(C)(C)C)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C35H62O6Si2
Molecular Weight
635.043
Drug-likeness
-78.98
CAS
136980-32-0
InChI key
SQMOQKQEYJNUJJ-HCFFXMNESA-N
SMILES
CC[C@H](C)C(O[C@@H](C1)[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]1O[Si](C)(C)C(C)(C)C)=O
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 136980-32-0
Molecule Name (1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
Molecular Formula C35H62O6Si2
SMILES CC[C@H](C)C(O[C@@H](C1)[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]1O[Si](C)(C)C(C)(C)C)=O
InChI InChI=1S/C35H62O6Si2/c1-14-23(2)33(37)39-30-21-27(40-42(10,11)34(4,5)6)19-25-16-15-24(3)29(32(25)30)18-17-26-20-28(22-31(36)38-26)41-43(12,13)35(7,8)9/h15-16,19,23-24,26-30,32H,14,17-18,20-22H2,1-13H3/t23-,24+,26+,27+,28-,29+,30+,32+/m0/s1
InChI Key SQMOQKQEYJNUJJ-HCFFXMNESA-N
CanonicalSyTyLFy 5c09e839b6eed76f
TotalMolweight 635.043
Molecular Weight 635.043
MonoisotopicMass 634.408494
CLogP 8.6418
CLogS -5.468
H Acceptors 6
TotalSurfaceArea 489.47
Relative PSA 0.135
PolarSurfaceArea 71.06
Drug-likeness -78.98
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.4186
Molecula Flexibility 0.47141
Molecular Complexity 0.90526
Fragments 1
Non HAtoms 43
NonCHAtoms 8
Electronegative Atoms 6
StereoCenters 8
Rotatable Bond 13
Rings Closures 3
Small Rings 3
Sp3Atoms 33
Symmetricatoms 6
StereoCon this enantiomer

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