6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C21H20O10 — CID 74336038

About 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 74336038) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• PubChem CID: 74336038
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES: O=c1c(C2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12
• InChI: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)15-16(26)10-5-11(24)12(25)6-13(10)30-20(15)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2
• InChIKey: CJSASESAYLKYSJ-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 181.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.09
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 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The IUPAC name of 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 74336038) is 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

What is the SMILES notation for 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The canonical SMILES for 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1c(C2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12.

What is the InChIKey of 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

The InChIKey is CJSASESAYLKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)15-16(26)10-5-11(24)12(25)6-13(10)30-20(15)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2.

What are the key properties of 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?

6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 74336038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).