(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one

C27H42O2SSi — CID 15923496

IUPAC(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(=O)CSc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H42O2SSi/c1-6-31(7-2,8-3)29-26-15-12-18-27(5)24(16-17-25(26)27)21(4)19-22(28)20-30-23-13-10-9-11-14-23/h9-11,13-14,16,21,25-26H,6-8,12,15,17-20H2,1-5H3/t21-,25+,26+,27-/m1/s1
InChIKeyODFUYXPOIRFBKW-NVSKSXHLSA-N
MW458.78 g/mol
LogP7.90
Rot. Bonds11

About (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one

(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one (PubChem CID 15923496) has the molecular formula C27H42O2SSi and a molecular weight of 458.78 g/mol. Its IUPAC name is (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one
PubChem CID15923496
Molecular FormulaC27H42O2SSi
Molecular Weight458.78 g/mol
Exact Mass458.27
IUPAC Name(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(=O)CSc3ccccc3)=CC[C@@H]12
InChIInChI=1S/C27H42O2SSi/c1-6-31(7-2,8-3)29-26-15-12-18-27(5)24(16-17-25(26)27)21(4)19-22(28)20-30-23-13-10-9-11-14-23/h9-11,13-14,16,21,25-26H,6-8,12,15,17-20H2,1-5H3/t21-,25+,26+,27-/m1/s1
InChIKeyODFUYXPOIRFBKW-NVSKSXHLSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 57.90
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'}

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Related Compounds

(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
(4aS,4bS,7S,8S,8aS,10aS)-4b,8-dimethyl-10a-(phenylsulfanylmethyl)-7-tri(propan-2-yl)silyloxy-1,2,4,4a,5,6,7,8,8a,9-decahydrophenanthrene-3,10-dione
CID 102130936
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-7-phenyl-4-phenylsulfanylheptan-2-one
CID 10323000
(6R)-6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
CID 58828455
(R)-6-[(1R,3aR,4S,7aR)-4-(tert-Butyl-dimethyl-silanyloxy)-7a-methyl-octahydro inden-1-yl]-2-methyl-7-phenylsulfanyl-heptan-2-ol
CID 69234397
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
CID 69234399
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-4-phenylsulfanylbutan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 71221900
4-[Tert-butyl(dimethyl)silyl]oxy-3-(4-methoxy-2-phenylsulfanylbut-3-en-2-yl)cyclohexan-1-one
CID 139608757
[(3aR,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140459708
(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 10323727
(3aS,7aR)-3-[phenylsulfanyl(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 10337003

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one?
The IUPAC name of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one (CID 15923496) is (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one.
What is the SMILES notation for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one?
The canonical SMILES for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(=O)CSc3ccccc3)=CC[C@@H]12.
What is the InChIKey of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one?
The InChIKey is ODFUYXPOIRFBKW-NVSKSXHLSA-N. The full InChI is InChI=1S/C27H42O2SSi/c1-6-31(7-2,8-3)29-26-15-12-18-27(5)24(16-17-25(26)27)21(4)19-22(28)20-30-23-13-10-9-11-14-23/h9-11,13-14,16,21,25-26H,6-8,12,15,17-20H2,1-5H3/t21-,25+,26+,27-/m1/s1.
What are the key properties of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one?
(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one has a molecular weight of 458.78 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-1-phenylsulfanylpentan-2-one is sourced from PubChem (CID 15923496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).