(5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one

C42H54O6Si — CID 10919508

About (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one

(5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one (PubChem CID 10919508) has the molecular formula C42H54O6Si and a molecular weight of 682.97 g/mol. Its IUPAC name is (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one.

Molecular Properties

• Compound Name: (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one
• PubChem CID: 10919508
• Molecular Formula: C42H54O6Si
• Molecular Weight: 682.97 g/mol
• Exact Mass: 682.37
• IUPAC Name: (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one
• SMILES: COc1ccc(COCC(C)(C)[C@H](C[C@H](O)CC(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)cc1
• InChI: InChI=1S/C42H54O6Si/c1-41(2,3)49(38-18-12-8-13-19-38,39-20-14-9-15-21-39)48-27-26-35(43)28-36(44)29-40(47-31-33-16-10-7-11-17-33)42(4,5)32-46-30-34-22-24-37(45-6)25-23-34/h7-25,36,40,44H,26-32H2,1-6H3/t36-,40+/m1/s1
• InChIKey: ILJFYDMSWIDTBF-PGSXYRMZSA-N
• XLogP: 7.50
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.97
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one?

The IUPAC name of (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one (CID 10919508) is (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one.

What is the SMILES notation for (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one?

The canonical SMILES for (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one is COc1ccc(COCC(C)(C)[C@H](C[C@H](O)CC(=O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)cc1.

What is the InChIKey of (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one?

The InChIKey is ILJFYDMSWIDTBF-PGSXYRMZSA-N. The full InChI is InChI=1S/C42H54O6Si/c1-41(2,3)49(38-18-12-8-13-19-38,39-20-14-9-15-21-39)48-27-26-35(43)28-36(44)29-40(47-31-33-16-10-7-11-17-33)42(4,5)32-46-30-34-22-24-37(45-6)25-23-34/h7-25,36,40,44H,26-32H2,1-6H3/t36-,40+/m1/s1.

What are the key properties of (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one?

(5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one has a molecular weight of 682.97 g/mol, XLogP of 7.50, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one is sourced from PubChem (CID 10919508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).