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

C23H40O2Si — CID 10667275

IUPAC(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
SMILESCC1(C)[C@H]2CC[C@@H]3CCC(=O)C=C3[C@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-20-13-14-23(6)18-15-17(24)11-9-16(18)10-12-19(23)22(20,4)5/h15-16,19-20H,9-14H2,1-8H3/t16-,19+,20+,23-/m0/s1
InChIKeyFQJIYNSCSRENAC-RLBWGYBJSA-N
MW376.66 g/mol
LogP6.52
Rot. Bonds2

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

(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one (PubChem CID 10667275) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
PubChem CID10667275
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
SMILESCC1(C)[C@H]2CC[C@@H]3CCC(=O)C=C3[C@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-20-13-14-23(6)18-15-17(24)11-9-16(18)10-12-19(23)22(20,4)5/h15-16,19-20H,9-14H2,1-8H3/t16-,19+,20+,23-/m0/s1
InChIKeyFQJIYNSCSRENAC-RLBWGYBJSA-N
XLogP6.52
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 ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The IUPAC name of (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one (CID 10667275) is (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one.
What is the SMILES notation for (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The canonical SMILES for (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one is CC1(C)[C@H]2CC[C@@H]3CCC(=O)C=C3[C@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
The InChIKey is FQJIYNSCSRENAC-RLBWGYBJSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-21(2,3)26(7,8)25-20-13-14-23(6)18-15-17(24)11-9-16(18)10-12-19(23)22(20,4)5/h15-16,19-20H,9-14H2,1-8H3/t16-,19+,20+,23-/m0/s1.
What are the key properties of (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?
(4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one has a molecular weight of 376.66 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one is sourced from PubChem (CID 10667275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).