8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C30H18O10 — CID 171431176

About 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 171431176) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 171431176
• Molecular Formula: C30H18O10
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.09
• IUPAC Name: 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)oc2ccccc12
• InChI: InChI=1S/C30H18O10/c31-16-7-5-13(9-19(16)34)24-12-22(37)27-20(35)10-21(36)28(30(27)40-24)26-15(6-8-17(32)29(26)38)25-11-18(33)14-3-1-2-4-23(14)39-25/h1-12,31-32,34-36,38H
• InChIKey: MGGZOUFCSWVZOL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 181.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	5.13
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 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 171431176) is 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The canonical SMILES for 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)oc2ccccc12.

What is the InChIKey of 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The InChIKey is MGGZOUFCSWVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c31-16-7-5-13(9-19(16)34)24-12-22(37)27-20(35)10-21(36)28(30(27)40-24)26-15(6-8-17(32)29(26)38)25-11-18(33)14-3-1-2-4-23(14)39-25/h1-12,31-32,34-36,38H.

What are the key properties of 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 538.46 g/mol, XLogP of 5.13, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 171431176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).