methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate

C33H38O6 — CID 10962482

About methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate

methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate (PubChem CID 10962482) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate.

Molecular Properties

• Compound Name: methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate
• PubChem CID: 10962482
• Molecular Formula: C33H38O6
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate
• SMILES: COC(=O)CC(=O)C[C@@H](O)C[C@H](OCc1ccc(OC)cc1)C(C)(C)C=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H38O6/c1-33(2,22-30(25-11-7-5-8-12-25)26-13-9-6-10-14-26)31(20-27(34)19-28(35)21-32(36)38-4)39-23-24-15-17-29(37-3)18-16-24/h5-18,22,27,31,34H,19-21,23H2,1-4H3/t27-,31+/m1/s1
• InChIKey: BGRWTYMZIYRFJC-JOMNFKBKSA-N
• XLogP: 6.01
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate?

The IUPAC name of methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate (CID 10962482) is methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate.

What is the SMILES notation for methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate?

The canonical SMILES for methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate is COC(=O)CC(=O)C[C@@H](O)C[C@H](OCc1ccc(OC)cc1)C(C)(C)C=C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate?

The InChIKey is BGRWTYMZIYRFJC-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H38O6/c1-33(2,22-30(25-11-7-5-8-12-25)26-13-9-6-10-14-26)31(20-27(34)19-28(35)21-32(36)38-4)39-23-24-15-17-29(37-3)18-16-24/h5-18,22,27,31,34H,19-21,23H2,1-4H3/t27-,31+/m1/s1.

What are the key properties of methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate?

methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate has a molecular weight of 530.66 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate is sourced from PubChem (CID 10962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).