1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone

C34H42O2SSi — CID 11813560

IUPAC1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Sc2ccccc2)[C@]2(C)CCCC[C@]12O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42O2SSi/c1-26(35)30-25-31(37-27-17-9-6-10-18-27)33(5)23-15-16-24-34(30,33)36-38(32(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,30-31H,15-16,23-25H2,1-5H3/t30-,31?,33-,34-/m0/s1
InChIKeyNOJSXLFATVFFTL-YAEAUZKDSA-N
MW542.86 g/mol
LogP7.65
Rot. Bonds7

About 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone

1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 11813560) has the molecular formula C34H42O2SSi and a molecular weight of 542.86 g/mol. Its IUPAC name is 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
PubChem CID11813560
Molecular FormulaC34H42O2SSi
Molecular Weight542.86 g/mol
Exact Mass542.27
IUPAC Name1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC(Sc2ccccc2)[C@]2(C)CCCC[C@]12O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H42O2SSi/c1-26(35)30-25-31(37-27-17-9-6-10-18-27)33(5)23-15-16-24-34(30,33)36-38(32(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,30-31H,15-16,23-25H2,1-5H3/t30-,31?,33-,34-/m0/s1
InChIKeyNOJSXLFATVFFTL-YAEAUZKDSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone with MolForge

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Related Compounds

1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69058871
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (CID 11813560) is 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is CC(=O)[C@@H]1CC(Sc2ccccc2)[C@]2(C)CCCC[C@]12O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The InChIKey is NOJSXLFATVFFTL-YAEAUZKDSA-N. The full InChI is InChI=1S/C34H42O2SSi/c1-26(35)30-25-31(37-27-17-9-6-10-18-27)33(5)23-15-16-24-34(30,33)36-38(32(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,30-31H,15-16,23-25H2,1-5H3/t30-,31?,33-,34-/m0/s1.
What are the key properties of 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone has a molecular weight of 542.86 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 11813560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).