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

C45H26O16 — CID 171431160

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

6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 171431160) has the molecular formula C45H26O16 and a molecular weight of 822.69 g/mol. Its IUPAC name is 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 171431160
• Molecular Formula: C45H26O16
• Molecular Weight: 822.69 g/mol
• Exact Mass: 822.12
• IUPAC Name: 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4c(O)cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c4O)cc(=O)c3c2O)oc2ccccc12
• InChI: InChI=1S/C45H26O16/c46-21-8-5-17(11-25(21)50)31-13-26(51)38-34(60-31)15-28(53)40(44(38)57)37-20(7-10-23(48)43(37)56)33-14-27(52)39-35(61-33)16-29(54)41(45(39)58)36-19(6-9-22(47)42(36)55)32-12-24(49)18-3-1-2-4-30(18)59-32/h1-16,46-48,50,53-58H
• InChIKey: REGHSVFNEVQQCL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 292.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	822.69
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 171431160) is 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4c(O)cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c4O)cc(=O)c3c2O)oc2ccccc12.

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

The InChIKey is REGHSVFNEVQQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O16/c46-21-8-5-17(11-25(21)50)31-13-26(51)38-34(60-31)15-28(53)40(44(38)57)37-20(7-10-23(48)43(37)56)33-14-27(52)39-35(61-33)16-29(54)41(45(39)58)36-19(6-9-22(47)42(36)55)32-12-24(49)18-3-1-2-4-30(18)59-32/h1-16,46-48,50,53-58H.

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

6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 822.69 g/mol, XLogP of 7.40, 5 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 171431160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).