2-benzyl-3,4,5,6-tetrahydroxybenzoic acid

C14H12O6 — CID 169224256

IUPAC2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
SMILESO=C(O)c1c(O)c(O)c(O)c(O)c1Cc1ccccc1
InChIInChI=1S/C14H12O6/c15-10-8(6-7-4-2-1-3-5-7)9(14(19)20)11(16)13(18)12(10)17/h1-5,15-18H,6H2,(H,19,20)
InChIKeyVHTPRLVDZIBHCA-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.80
Rot. Bonds3

About 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid

2-benzyl-3,4,5,6-tetrahydroxybenzoic acid (PubChem CID 169224256) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid.

Molecular Properties

Compound Name2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
PubChem CID169224256
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
SMILESO=C(O)c1c(O)c(O)c(O)c(O)c1Cc1ccccc1
InChIInChI=1S/C14H12O6/c15-10-8(6-7-4-2-1-3-5-7)9(14(19)20)11(16)13(18)12(10)17/h1-5,15-18H,6H2,(H,19,20)
InChIKeyVHTPRLVDZIBHCA-UHFFFAOYSA-N
XLogP1.80
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
CID 87860321
2,3-dibenzylnaphthalene-1-carboxylic acid
CID 141413353
4-benzyl-3-hydroxynaphthalene-2-carboxylic acid
CID 22237045
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
2-[4-[[3,5-bis[[4-(2-carboxy-3-phenylphenyl)phenyl]methyl]-2,4,6-triethylphenyl]methyl]phenyl]-6-phenylbenzoic acid
CID 102444686
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid?
The IUPAC name of 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid (CID 169224256) is 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid.
What is the SMILES notation for 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid?
The canonical SMILES for 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid is O=C(O)c1c(O)c(O)c(O)c(O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid?
The InChIKey is VHTPRLVDZIBHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c15-10-8(6-7-4-2-1-3-5-7)9(14(19)20)11(16)13(18)12(10)17/h1-5,15-18H,6H2,(H,19,20).
What are the key properties of 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid?
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid has a molecular weight of 276.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4,5,6-tetrahydroxybenzoic acid is sourced from PubChem (CID 169224256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).