(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one

C28H42O4SSi — CID 11260600

IUPAC(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@]3(C)CCCC[C@H]3CC(=O)[C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H42O4SSi/c1-20-19-28(33(30,31)22-14-9-8-10-15-22)24(18-23(20)32-34(6,7)26(2,3)4)27(5)16-12-11-13-21(27)17-25(28)29/h8-10,14-15,21,24H,11-13,16-19H2,1-7H3/t21-,24+,27+,28-/m0/s1
InChIKeyGYKPFBNSDONBPP-JFECRIIYSA-N
MW502.79 g/mol
LogP7.07
Rot. Bonds4

About (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one

(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one (PubChem CID 11260600) has the molecular formula C28H42O4SSi and a molecular weight of 502.79 g/mol. Its IUPAC name is (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one
PubChem CID11260600
Molecular FormulaC28H42O4SSi
Molecular Weight502.79 g/mol
Exact Mass502.26
IUPAC Name(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@]3(C)CCCC[C@H]3CC(=O)[C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H42O4SSi/c1-20-19-28(33(30,31)22-14-9-8-10-15-22)24(18-23(20)32-34(6,7)26(2,3)4)27(5)16-12-11-13-21(27)17-25(28)29/h8-10,14-15,21,24H,11-13,16-19H2,1-7H3/t21-,24+,27+,28-/m0/s1
InChIKeyGYKPFBNSDONBPP-JFECRIIYSA-N
XLogP7.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one with MolForge

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Related Compounds

(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 49765366
(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 134864914
methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 10765893
(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one
CID 100952100
(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 101463188

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The IUPAC name of (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one (CID 11260600) is (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one.
What is the SMILES notation for (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The canonical SMILES for (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one is CC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@]3(C)CCCC[C@H]3CC(=O)[C@]2(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The InChIKey is GYKPFBNSDONBPP-JFECRIIYSA-N. The full InChI is InChI=1S/C28H42O4SSi/c1-20-19-28(33(30,31)22-14-9-8-10-15-22)24(18-23(20)32-34(6,7)26(2,3)4)27(5)16-12-11-13-21(27)17-25(28)29/h8-10,14-15,21,24H,11-13,16-19H2,1-7H3/t21-,24+,27+,28-/m0/s1.
What are the key properties of (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
(4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one has a molecular weight of 502.79 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aS,10aS)-8a-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7-dimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one is sourced from PubChem (CID 11260600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).