5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

• ChemBase ID: 6078
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(cc(cc(CCc2ccc(O)cc2)c1)O)O
• Canonical SMILES: Oc1ccc(cc1)CCc1cc(O)cc(c1)O
• InChI: InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
• InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
• IUPAC Traditional name: dihydroresveratrol
• Synonyms: Dihydroresveratrol; Dihydro-resveratrol; 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol; Dihydroresveratrol

Database IDs

• CAS Number: 58436-28-5
• PubChem SID: 99444937; 160969503
• PubChem CID: 185914
• Wikipedia Title: Dihydro-resveratrol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.303525
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5988448
• LogD (pH = 7.4): 3.593547
• Log P: 3.5989125
• Molar Refractivity: 66.3389 cm^3
• Polarizability: 25.26073 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -3.45
• Solubility (Water): 8.12e-02 g/l

PROPERTIES

Physical Property

• Apperance: Powder

DETAILS

DrugBank - DB08466

Drug information: experimental