2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid

C29H22O16 — CID 174834466

About 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid

2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid (PubChem CID 174834466) has the molecular formula C29H22O16 and a molecular weight of 626.48 g/mol. Its IUPAC name is 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid
• PubChem CID: 174834466
• Molecular Formula: C29H22O16
• Molecular Weight: 626.48 g/mol
• Exact Mass: 626.09
• IUPAC Name: 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1-c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(c1c(C(=O)O)cc(O)c(O)c1O)C2
• InChI: InChI=1S/C29H22O16/c30-12-6-13(31)20(19-11(29(43)44)5-17(35)23(38)25(19)40)27-8(12)3-9(18-10(28(41)42)4-16(34)22(37)24(18)39)26(45-27)7-1-14(32)21(36)15(33)2-7/h1-2,4-6,9,26,30-40H,3H2,(H,41,42)(H,43,44)
• InChIKey: PVAPXIDVRZESPA-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 306.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid?

The IUPAC name of 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid (CID 174834466) is 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid.

What is the SMILES notation for 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid?

The canonical SMILES for 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1-c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(c1c(C(=O)O)cc(O)c(O)c1O)C2.

What is the InChIKey of 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid?

The InChIKey is PVAPXIDVRZESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O16/c30-12-6-13(31)20(19-11(29(43)44)5-17(35)23(38)25(19)40)27-8(12)3-9(18-10(28(41)42)4-16(34)22(37)24(18)39)26(45-27)7-1-14(32)21(36)15(33)2-7/h1-2,4-6,9,26,30-40H,3H2,(H,41,42)(H,43,44).

What are the key properties of 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid?

2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid has a molecular weight of 626.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(6-carboxy-2,3,4-trihydroxyphenyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174834466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).