5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one

C13H12O5 — CID 66681976

IUPAC5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=C(O)c1ccccc1O
InChIInChI=1S/C13H12O5/c14-10-4-2-1-3-8(10)12(16)9-5-6-13(17,18)7-11(9)15/h1-6,14,16-18H,7H2
InChIKeyPDQJUHVAIXJALS-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.87
Rot. Bonds1

About 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one

5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one (PubChem CID 66681976) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one.

Molecular Properties

Compound Name5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one
PubChem CID66681976
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one
SMILESO=C1CC(O)(O)C=CC1=C(O)c1ccccc1O
InChIInChI=1S/C13H12O5/c14-10-4-2-1-3-8(10)12(16)9-5-6-13(17,18)7-11(9)15/h1-6,14,16-18H,7H2
InChIKeyPDQJUHVAIXJALS-UHFFFAOYSA-N
XLogP0.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one 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 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one?
The IUPAC name of 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one (CID 66681976) is 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one.
What is the SMILES notation for 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one?
The canonical SMILES for 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one is O=C1CC(O)(O)C=CC1=C(O)c1ccccc1O.
What is the InChIKey of 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one?
The InChIKey is PDQJUHVAIXJALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-10-4-2-1-3-8(10)12(16)9-5-6-13(17,18)7-11(9)15/h1-6,14,16-18H,7H2.
What are the key properties of 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one?
5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one has a molecular weight of 248.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-2-[hydroxy-(2-hydroxyphenyl)methylidene]cyclohex-3-en-1-one is sourced from PubChem (CID 66681976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).