3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid

C17H14O6 — CID 11001527

IUPAC3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(O)c(O)c2CC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H14O6/c18-13-3-1-9(6-15(13)20)10-7-11-8(5-12(10)17(22)23)2-4-14(19)16(11)21/h1-6,10,18-21H,7H2,(H,22,23)
InChIKeyCUSSQIRZLCCITR-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.32
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid

3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 11001527) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid
PubChem CID11001527
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(O)c(O)c2CC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H14O6/c18-13-3-1-9(6-15(13)20)10-7-11-8(5-12(10)17(22)23)2-4-14(19)16(11)21/h1-6,10,18-21H,7H2,(H,22,23)
InChIKeyCUSSQIRZLCCITR-UHFFFAOYSA-N
XLogP2.32
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.32
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'}

Analyze 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid (CID 11001527) is 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid is O=C(O)C1=Cc2ccc(O)c(O)c2CC1c1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is CUSSQIRZLCCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c18-13-3-1-9(6-15(13)20)10-7-11-8(5-12(10)17(22)23)2-4-14(19)16(11)21/h1-6,10,18-21H,7H2,(H,22,23).
What are the key properties of 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid?
3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 11001527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).