methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C24H38O3Si — CID 629977

About methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 629977) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 629977
• Molecular Formula: C24H38O3Si
• Molecular Weight: 402.65 g/mol
• Exact Mass: 402.26
• IUPAC Name: methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: COC(=O)C1(C)CCCC2(C)c3ccc(C(C)(C)O[Si](C)(C)C)cc3CCC12
• InChI: InChI=1S/C24H38O3Si/c1-22(2,27-28(6,7)8)18-11-12-19-17(16-18)10-13-20-23(19,3)14-9-15-24(20,4)21(25)26-5/h11-12,16,20H,9-10,13-15H2,1-8H3
• InChIKey: JIGCRUCOUGFZQH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 629977) is methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The canonical SMILES for methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)C1(C)CCCC2(C)c3ccc(C(C)(C)O[Si](C)(C)C)cc3CCC12.

What is the InChIKey of methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The InChIKey is JIGCRUCOUGFZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3Si/c1-22(2,27-28(6,7)8)18-11-12-19-17(16-18)10-13-20-23(19,3)14-9-15-24(20,4)21(25)26-5/h11-12,16,20H,9-10,13-15H2,1-8H3.

What are the key properties of methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 402.65 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,4a-dimethyl-7-(2-trimethylsilyloxypropan-2-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 629977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).