2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H16O12 — CID 162843903

About 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 162843903) has the molecular formula C21H16O12 and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 162843903
• Molecular Formula: C21H16O12
• Molecular Weight: 460.35 g/mol
• Exact Mass: 460.06
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(O)C1=CC(O)C(O)C(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)O1
• InChI: InChI=1S/C21H16O12/c22-9-2-1-7(3-10(9)23)19-18(28)17(27)15-11(24)4-8(5-13(15)32-19)31-21-16(26)12(25)6-14(33-21)20(29)30/h1-6,12,16,21-26,28H,(H,29,30)
• InChIKey: PVARKDPFQOSDCZ-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	460.35
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	7
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 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 162843903) is 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=CC(O)C(O)C(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)O1.

What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is PVARKDPFQOSDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O12/c22-9-2-1-7(3-10(9)23)19-18(28)17(27)15-11(24)4-8(5-13(15)32-19)31-21-16(26)12(25)6-14(33-21)20(29)30/h1-6,12,16,21-26,28H,(H,29,30).

What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 460.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 162843903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).