(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one

C27H42O3Si — CID 46900169

IUPAC(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one
SMILESCC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-21,23-25H,9-12,14-15H2,1-8H3/t20-,21+,23+,24+,25+,27+/m1/s1
InChIKeyGSSIVMUQHWTMNS-MZOQEMEFSA-N
MW442.72 g/mol
LogP6.64
Rot. Bonds3

About (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one

(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one (PubChem CID 46900169) has the molecular formula C27H42O3Si and a molecular weight of 442.72 g/mol. Its IUPAC name is (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one.

Molecular Properties

Compound Name(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one
PubChem CID46900169
Molecular FormulaC27H42O3Si
Molecular Weight442.72 g/mol
Exact Mass442.29
IUPAC Name(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one
SMILESCC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-21,23-25H,9-12,14-15H2,1-8H3/t20-,21+,23+,24+,25+,27+/m1/s1
InChIKeyGSSIVMUQHWTMNS-MZOQEMEFSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.64
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'}

Analyze (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one?
The IUPAC name of (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one (CID 46900169) is (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one.
What is the SMILES notation for (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one?
The canonical SMILES for (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one is CC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C1C)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one?
The InChIKey is GSSIVMUQHWTMNS-MZOQEMEFSA-N. The full InChI is InChI=1S/C27H42O3Si/c1-16-21(17(2)28)15-24(30-31(7,8)26(3,4)5)25-20-10-9-18-13-19(29)11-12-27(18,6)23(20)14-22(16)25/h13,20-21,23-25H,9-12,14-15H2,1-8H3/t20-,21+,23+,24+,25+,27+/m1/s1.
What are the key properties of (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one?
(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one has a molecular weight of 442.72 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one is sourced from PubChem (CID 46900169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).