methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C35H32O8 — CID 98885458

About methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 98885458) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• PubChem CID: 98885458
• Molecular Formula: C35H32O8
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.21
• IUPAC Name: methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C35H32O8/c1-20(2)22-11-9-21(10-12-22)19-42-25-15-13-23(14-16-25)26(17-29(37)41-3)30-32(38)34(40)33(39)31-27(36)18-28(43-35(30)31)24-7-5-4-6-8-24/h4-16,18,20,26,38-40H,17,19H2,1-3H3/t26-/m0/s1
• InChIKey: OGSJKSMGCHIGDW-SANMLTNESA-N
• XLogP: 6.97
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The IUPAC name of methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 98885458) is methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

What is the SMILES notation for methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The canonical SMILES for methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The InChIKey is OGSJKSMGCHIGDW-SANMLTNESA-N. The full InChI is InChI=1S/C35H32O8/c1-20(2)22-11-9-21(10-12-22)19-42-25-15-13-23(14-16-25)26(17-29(37)41-3)30-32(38)34(40)33(39)31-27(36)18-28(43-35(30)31)24-7-5-4-6-8-24/h4-16,18,20,26,38-40H,17,19H2,1-3H3/t26-/m0/s1.

What are the key properties of methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 580.63 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 98885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).