(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

C24H44O2Si — CID 134955928

IUPAC(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCC1C[C@H]2[C@]3(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H44O2Si/c1-16-15-18-23(7)14-12-19(26-27(9,10)21(2,3)4)22(5,6)17(23)11-13-24(18,8)20(16)25/h16-19H,11-15H2,1-10H3/t16?,17-,18+,19-,23-,24+/m1/s1
InChIKeyBRQDJIUQZDBFAB-VIGYFQBTSA-N
MW392.70 g/mol
LogP6.84
Rot. Bonds2

About (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 134955928) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
PubChem CID134955928
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCC1C[C@H]2[C@]3(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H44O2Si/c1-16-15-18-23(7)14-12-19(26-27(9,10)21(2,3)4)22(5,6)17(23)11-13-24(18,8)20(16)25/h16-19H,11-15H2,1-10H3/t16?,17-,18+,19-,23-,24+/m1/s1
InChIKeyBRQDJIUQZDBFAB-VIGYFQBTSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16082384
(3S,5S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562913
(3R,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11289703
(S)-2-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethylsilanyloxy)-7a-methyl-octahydro-inden-1-yl]-propan-1-al
CID 10853465
Androsterone, TBDMSi (3-O)
CID 22211869
Deoxycholic Acid, 3TMS derivative
CID 78409618
Androsterone, methyl ether
CID 4117194
Methyl 3-alpha,7-alpha-dihydroxy-5-beta-cholanoate, TMS
CID 67379336
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
(3S,5S,8S,9R,10S,13R,14R)-3-methoxy-9,13-dimethyl-1,2,3,4,5,6,7,8,10,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 12150783
(3R,5S,8S,9R,10S,13R,14R)-3-methoxy-9,13-dimethyl-1,2,3,4,5,6,7,8,10,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 12150784
Androstan-17-one, 3-methoxy-16,16-dimethyl-, (3beta,5alpha)-
CID 14236522

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The IUPAC name of (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (CID 134955928) is (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The canonical SMILES for (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is CC1C[C@H]2[C@]3(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The InChIKey is BRQDJIUQZDBFAB-VIGYFQBTSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-16-15-18-23(7)14-12-19(26-27(9,10)21(2,3)4)22(5,6)17(23)11-13-24(18,8)20(16)25/h16-19H,11-15H2,1-10H3/t16?,17-,18+,19-,23-,24+/m1/s1.
What are the key properties of (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
(3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 392.70 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7R,9aR,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 134955928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).