3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

C14H10O9 — CID 341

IUPAC3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
InChIKeyCOVFEVWNJUOYRL-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.13
Rot. Bonds3

About 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (PubChem CID 341) has the molecular formula C14H10O9 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
PubChem CID341
Molecular FormulaC14H10O9
Molecular Weight322.23 g/mol
Exact Mass322.03
IUPAC Name3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
InChIKeyCOVFEVWNJUOYRL-UHFFFAOYSA-N
XLogP1.13
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.23
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The IUPAC name of 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (CID 341) is 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The InChIKey is COVFEVWNJUOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21).
What are the key properties of 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid has a molecular weight of 322.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).