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

C22H38O2Si — CID 15984228

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

(4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one (PubChem CID 15984228) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one.

Molecular Properties

• Compound Name: (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one
• PubChem CID: 15984228
• Molecular Formula: C22H38O2Si
• Molecular Weight: 362.63 g/mol
• Exact Mass: 362.26
• IUPAC Name: (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one
• SMILES: CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@@]2(C)[C@]2(C)C(=O)CCC[C@@H]2C1
• InChI: InChI=1S/C22H38O2Si/c1-20(2,3)25(6,7)24-18-15-16-11-10-13-19(23)22(16,5)21(4)14-9-8-12-17(18)21/h16H,8-15H2,1-7H3/t16-,21-,22+/m1/s1
• InChIKey: DHPHFZZFIVHTAE-HVETUWLQSA-N
• XLogP: 6.62
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.63
LogP ≤ 5	6.62
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 (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one?

The IUPAC name of (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one (CID 15984228) is (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one.

What is the SMILES notation for (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one?

The canonical SMILES for (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one is CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@@]2(C)[C@]2(C)C(=O)CCC[C@@H]2C1.

What is the InChIKey of (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one?

The InChIKey is DHPHFZZFIVHTAE-HVETUWLQSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-20(2,3)25(6,7)24-18-15-16-11-10-13-19(23)22(16,5)21(4)14-9-8-12-17(18)21/h16H,8-15H2,1-7H3/t16-,21-,22+/m1/s1.

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

(4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one has a molecular weight of 362.63 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one is sourced from PubChem (CID 15984228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).