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

C26H22O11 — CID 71826836

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

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 71826836) has the molecular formula C26H22O11 and a molecular weight of 510.45 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
• PubChem CID: 71826836
• Molecular Formula: C26H22O11
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.12
• IUPAC Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
• SMILES: COC(=O)CC(c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
• InChI: InChI=1S/C26H22O11/c1-35-19-6-4-11(7-16(19)29)13(9-20(32)36-2)21-17(30)10-18(31)22-23(33)24(34)25(37-26(21)22)12-3-5-14(27)15(28)8-12/h3-8,10,13,27-31,34H,9H2,1-2H3
• InChIKey: BTDTVTLQEHMGRN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 187.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-(3-hydroxy-4-methoxyphenyl)propanoate?

The IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate (CID 71826836) is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

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

The canonical SMILES for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)c(O)c1)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-(3-hydroxy-4-methoxyphenyl)propanoate?

The InChIKey is BTDTVTLQEHMGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O11/c1-35-19-6-4-11(7-16(19)29)13(9-20(32)36-2)21-17(30)10-18(31)22-23(33)24(34)25(37-26(21)22)12-3-5-14(27)15(28)8-12/h3-8,10,13,27-31,34H,9H2,1-2H3.

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

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 510.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 6 hydrogen bond donors, and 11 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-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 71826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).