(4bS,7S,8aR,10aS)-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 135019576

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

(4bS,7S,8aR,10aS)-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 135019576) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4bS,7S,8aR,10aS)-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: (4bS,7S,8aR,10aS)-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: 135019576
• Molecular Formula: C23H40O2Si
• Molecular Weight: 376.66 g/mol
• Exact Mass: 376.28
• IUPAC Name: (4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@@H]12
• InChI: 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-/m1/s1
• InChIKey: FQJIYNSCSRENAC-KNLNXMFASA-N
• XLogP: 6.52
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.66
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4bS,7S,8aR,10aS)-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 (4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one (CID 135019576) is (4bS,7S,8aR,10aS)-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 (4bS,7S,8aR,10aS)-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 (4bS,7S,8aR,10aS)-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](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=CC(=O)CC[C@@H]3CC[C@@H]12.

What is the InChIKey of (4bS,7S,8aR,10aS)-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-KNLNXMFASA-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-/m1/s1.

What are the key properties of (4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one?

(4bS,7S,8aR,10aS)-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 (4bS,7S,8aR,10aS)-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 135019576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).