2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one

C21H22O10 — CID 131752847

About 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one (PubChem CID 131752847) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
• PubChem CID: 131752847
• Molecular Formula: C21H22O10
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
• SMILES: CC1OC(Oc2ccc3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3=O)C(O)C(O)C1O
• InChI: InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3
• InChIKey: BNNJPJKHDDIDLD-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
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)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one (CID 131752847) is 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one is CC1OC(Oc2ccc3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3=O)C(O)C(O)C1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one?

The InChIKey is BNNJPJKHDDIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one?

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one has a molecular weight of 434.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 131752847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).