(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one

C29H46O2Si — CID 102336411

IUPAC(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2CC[C@]12CCC(=O)C2
InChIInChI=1S/C29H46O2Si/c1-19-25-17-26-24(23(25)12-15-29(19)14-10-21(30)18-29)9-8-20-16-22(11-13-28(20,26)5)31-32(6,7)27(2,3)4/h8,22-24,26H,9-18H2,1-7H3/t22-,23-,24-,26-,28-,29-/m0/s1
InChIKeyCUOWWKOMEFTPHH-WTHNENEGSA-N
MW454.77 g/mol
LogP8.00
Rot. Bonds2

About (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one

(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one (PubChem CID 102336411) has the molecular formula C29H46O2Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one
PubChem CID102336411
Molecular FormulaC29H46O2Si
Molecular Weight454.77 g/mol
Exact Mass454.33
IUPAC Name(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2CC[C@]12CCC(=O)C2
InChIInChI=1S/C29H46O2Si/c1-19-25-17-26-24(23(25)12-15-29(19)14-10-21(30)18-29)9-8-20-16-22(11-13-28(20,26)5)31-32(6,7)27(2,3)4/h8,22-24,26H,9-18H2,1-7H3/t22-,23-,24-,26-,28-,29-/m0/s1
InChIKeyCUOWWKOMEFTPHH-WTHNENEGSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one with MolForge

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Related Compounds

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
3-tert-Butyldimethylsilyloxy Pregnenolone
CID 10884505
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 58711010
3beta-(Tert-butyldimethylsilyloxy)-21-norcholest-5-en-20-one
CID 156596291
trans-Dehydroandrosterone, dimethyl(3,3,3-trifluoropropyl)silyl ether
CID 91694248
5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58808029
(2R,10S,13R,14R,17R)-17-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-5-en-2-yl]-2-fluoro-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 155648424
trans-Dehydroandrosterone, trimethylsilyl ether
CID 524941
Pregnenolone, 3-dimethyl(t-butyl)silyl ether
CID 3401490
Androst-5-en-17-one, 3-[(trimethylsilyl)oxy]-, (3beta)-
CID 6432386

Frequently Asked Questions

What is the IUPAC name of (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one?
The IUPAC name of (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one (CID 102336411) is (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one.
What is the SMILES notation for (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one?
The canonical SMILES for (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]2CC[C@]12CCC(=O)C2.
What is the InChIKey of (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one?
The InChIKey is CUOWWKOMEFTPHH-WTHNENEGSA-N. The full InChI is InChI=1S/C29H46O2Si/c1-19-25-17-26-24(23(25)12-15-29(19)14-10-21(30)18-29)9-8-20-16-22(11-13-28(20,26)5)31-32(6,7)27(2,3)4/h8,22-24,26H,9-18H2,1-7H3/t22-,23-,24-,26-,28-,29-/m0/s1.
What are the key properties of (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one?
(3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one has a molecular weight of 454.77 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS,6bS,9R,11aS,11bR)-3-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,3'-cyclopentane]-1'-one is sourced from PubChem (CID 102336411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).