methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate

C28H26O10 — CID 97488332

About methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate

methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate (PubChem CID 97488332) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
• PubChem CID: 97488332
• Molecular Formula: C28H26O10
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
• SMILES: COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C28H26O10/c1-34-19-13-21(36-3)20(35-2)10-15(19)16(11-22(30)37-4)23-25(31)27(33)26(32)24-17(29)12-18(38-28(23)24)14-8-6-5-7-9-14/h5-10,12-13,16,31-33H,11H2,1-4H3/t16-/m1/s1
• InChIKey: XJXIEABGQBHTMS-MRXNPFEDSA-N
• XLogP: 4.30
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate?

The IUPAC name of methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate (CID 97488332) is methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate.

What is the SMILES notation for methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate?

The canonical SMILES for methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate is COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate?

The InChIKey is XJXIEABGQBHTMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26O10/c1-34-19-13-21(36-3)20(35-2)10-15(19)16(11-22(30)37-4)23-25(31)27(33)26(32)24-17(29)12-18(38-28(23)24)14-8-6-5-7-9-14/h5-10,12-13,16,31-33H,11H2,1-4H3/t16-/m1/s1.

What are the key properties of methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate?

methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate has a molecular weight of 522.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 97488332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).