methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate

C25H20O10 — CID 71826999

About methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 71826999) has the molecular formula C25H20O10 and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 71826999
• Molecular Formula: C25H20O10
• Molecular Weight: 480.43 g/mol
• Exact Mass: 480.11
• IUPAC Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)CC(c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
• InChI: InChI=1S/C25H20O10/c1-34-19(31)9-14(11-2-5-13(26)6-3-11)20-17(29)10-18(30)21-22(32)23(33)24(35-25(20)21)12-4-7-15(27)16(28)8-12/h2-8,10,14,26-30,33H,9H2,1H3
• InChIKey: GDOHSEKVIMUCKH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 177.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
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 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate (CID 71826999) is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate is COC(=O)CC(c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.

What is the InChIKey of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is GDOHSEKVIMUCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O10/c1-34-19(31)9-14(11-2-5-13(26)6-3-11)20-17(29)10-18(30)21-22(32)23(33)24(35-25(20)21)12-4-7-15(27)16(28)8-12/h2-8,10,14,26-30,33H,9H2,1H3.

What are the key properties of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate?

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 480.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 71826999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).