(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one

C38H44O2SSi — CID 11146374

IUPAC(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
SMILESC=CC[C@@]12[C@@H]3CC=C(Sc4ccccc4)[C@@H]1CC[C@@H]2[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3=O
InChIInChI=1S/C38H44O2SSi/c1-5-25-38-32-21-22-34(38)36(41-29-15-9-6-10-16-29)24-23-33(38)35(39)26-28(32)27-40-42(37(2,3)4,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-20,24,28,32-34H,1,21-23,25-27H2,2-4H3/t28-,32-,33-,34+,38-/m1/s1
InChIKeyDOPXYEIKEOOBQS-LFZQUHGESA-N
MW592.92 g/mol
LogP8.44
Rot. Bonds9

About (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one

(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one (PubChem CID 11146374) has the molecular formula C38H44O2SSi and a molecular weight of 592.92 g/mol. Its IUPAC name is (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one.

Molecular Properties

Compound Name(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
PubChem CID11146374
Molecular FormulaC38H44O2SSi
Molecular Weight592.92 g/mol
Exact Mass592.28
IUPAC Name(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
SMILESC=CC[C@@]12[C@@H]3CC=C(Sc4ccccc4)[C@@H]1CC[C@@H]2[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3=O
InChIInChI=1S/C38H44O2SSi/c1-5-25-38-32-21-22-34(38)36(41-29-15-9-6-10-16-29)24-23-33(38)35(39)26-28(32)27-40-42(37(2,3)4,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-20,24,28,32-34H,1,21-23,25-27H2,2-4H3/t28-,32-,33-,34+,38-/m1/s1
InChIKeyDOPXYEIKEOOBQS-LFZQUHGESA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.92
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
CID 100929433
tert-butyl-[(4-ethenylcyclohexyl)methoxy]-diphenylsilane
CID 156858499
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
cis-(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 129409596
trans-(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 129409597
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 90317821
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The IUPAC name of (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one (CID 11146374) is (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one.
What is the SMILES notation for (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The canonical SMILES for (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one is C=CC[C@@]12[C@@H]3CC=C(Sc4ccccc4)[C@@H]1CC[C@@H]2[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC3=O.
What is the InChIKey of (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
The InChIKey is DOPXYEIKEOOBQS-LFZQUHGESA-N. The full InChI is InChI=1S/C38H44O2SSi/c1-5-25-38-32-21-22-34(38)36(41-29-15-9-6-10-16-29)24-23-33(38)35(39)26-28(32)27-40-42(37(2,3)4,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-20,24,28,32-34H,1,21-23,25-27H2,2-4H3/t28-,32-,33-,34+,38-/m1/s1.
What are the key properties of (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one?
(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one has a molecular weight of 592.92 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one is sourced from PubChem (CID 11146374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).