2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one

C20H20O10 — CID 163058861

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one (PubChem CID 163058861) has the molecular formula C20H20O10 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one
• PubChem CID: 163058861
• Molecular Formula: C20H20O10
• Molecular Weight: 420.37 g/mol
• Exact Mass: 420.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1C1OCC(O)C(O)C1O
• InChI: InChI=1S/C20H20O10/c21-8-4-11(24)14-13(5-8)30-19(7-1-2-9(22)10(23)3-7)15(17(14)27)20-18(28)16(26)12(25)6-29-20/h1-5,12,15-16,18-26,28H,6H2
• InChIKey: AEBJLSZUGNJIOA-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one (CID 163058861) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1C1OCC(O)C(O)C1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one?

The InChIKey is AEBJLSZUGNJIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O10/c21-8-4-11(24)14-13(5-8)30-19(7-1-2-9(22)10(23)3-7)15(17(14)27)20-18(28)16(26)12(25)6-29-20/h1-5,12,15-16,18-26,28H,6H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one has a molecular weight of 420.37 g/mol, XLogP of -0.08, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163058861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).