[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate

C23H18O12 — CID 162856959

About [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate

[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate (PubChem CID 162856959) has the molecular formula C23H18O12 and a molecular weight of 486.39 g/mol. Its IUPAC name is [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate.

Molecular Properties

• Compound Name: [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
• PubChem CID: 162856959
• Molecular Formula: C23H18O12
• Molecular Weight: 486.39 g/mol
• Exact Mass: 486.08
• IUPAC Name: [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2c(O)cc(C3Oc4cc(O)cc(O)c4C(=O)C3O)cc2O)cc(O)c1O
• InChI: InChI=1S/C23H18O12/c1-33-16-5-9(4-12(26)18(16)29)23(32)35-22-13(27)2-8(3-14(22)28)21-20(31)19(30)17-11(25)6-10(24)7-15(17)34-21/h2-7,20-21,24-29,31H,1H3
• InChIKey: QERWCCSMWFDANO-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate?

The IUPAC name of [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate (CID 162856959) is [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate.

What is the SMILES notation for [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate?

The canonical SMILES for [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate is COc1cc(C(=O)Oc2c(O)cc(C3Oc4cc(O)cc(O)c4C(=O)C3O)cc2O)cc(O)c1O.

What is the InChIKey of [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate?

The InChIKey is QERWCCSMWFDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O12/c1-33-16-5-9(4-12(26)18(16)29)23(32)35-22-13(27)2-8(3-14(22)28)21-20(31)19(30)17-11(25)6-10(24)7-15(17)34-21/h2-7,20-21,24-29,31H,1H3.

What are the key properties of [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate?

[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate has a molecular weight of 486.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate is sourced from PubChem (CID 162856959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).