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

C23H40O2Si — CID 11280337

IUPAC(4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-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(C)C1
InChIInChI=1S/C23H40O2Si/c1-16-15-23(6)19(14-18(16)25-26(7,8)21(2,3)4)22(5)12-10-9-11-17(22)13-20(23)24/h17,19H,9-15H2,1-8H3/t17-,19+,22+,23-/m0/s1
InChIKeySCTGQRMWMCMPDK-RECSWBGYSA-N
MW376.66 g/mol
LogP6.87
Rot. Bonds2

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

(4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one (PubChem CID 11280337) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one
PubChem CID11280337
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-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(C)C1
InChIInChI=1S/C23H40O2Si/c1-16-15-23(6)19(14-18(16)25-26(7,8)21(2,3)4)22(5)12-10-9-11-17(22)13-20(23)24/h17,19H,9-15H2,1-8H3/t17-,19+,22+,23-/m0/s1
InChIKeySCTGQRMWMCMPDK-RECSWBGYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The IUPAC name of (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one (CID 11280337) is (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one.
What is the SMILES notation for (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The canonical SMILES for (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-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(C)C1.
What is the InChIKey of (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
The InChIKey is SCTGQRMWMCMPDK-RECSWBGYSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-16-15-23(6)19(14-18(16)25-26(7,8)21(2,3)4)22(5)12-10-9-11-17(22)13-20(23)24/h17,19H,9-15H2,1-8H3/t17-,19+,22+,23-/m0/s1.
What are the key properties of (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one?
(4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one has a molecular weight of 376.66 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aS,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,7,8a-trimethyl-2,3,4,4b,5,8,10,10a-octahydro-1H-phenanthren-9-one is sourced from PubChem (CID 11280337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).