[7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate

C22H16O11 — CID 162946467

About [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate

[7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162946467) has the molecular formula C22H16O11 and a molecular weight of 456.36 g/mol. Its IUPAC name is [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162946467
• Molecular Formula: C22H16O11
• Molecular Weight: 456.36 g/mol
• Exact Mass: 456.07
• IUPAC Name: [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C(=O)c2ccc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C22H16O11/c23-10-1-2-11-16(7-10)32-20(8-3-12(24)18(29)13(25)4-8)21(17(11)28)33-22(31)9-5-14(26)19(30)15(27)6-9/h1-7,20-21,23-27,29-30H
• InChIKey: VFSWRBJYBQXUTE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.36
LogP ≤ 5	2.17
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 [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate (CID 162946467) is [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1C(=O)c2ccc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is VFSWRBJYBQXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O11/c23-10-1-2-11-16(7-10)32-20(8-3-12(24)18(29)13(25)4-8)21(17(11)28)33-22(31)9-5-14(26)19(30)15(27)6-9/h1-7,20-21,23-27,29-30H.

What are the key properties of [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate?

[7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 456.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162946467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).