2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C30H20O15 — CID 87194553

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 87194553) has the molecular formula C30H20O15 and a molecular weight of 620.48 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 87194553
• Molecular Formula: C30H20O15
• Molecular Weight: 620.48 g/mol
• Exact Mass: 620.08
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C15H10O8.C15H10O7/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-4,16-20,22H;1-5,16-19,21H
• InChIKey: KBTRTFFTWQADHI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 282.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 87194553) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The InChIKey is KBTRTFFTWQADHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8.C15H10O7/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-4,16-20,22H;1-5,16-19,21H.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 620.48 g/mol, XLogP of 3.68, 2 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 87194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).