3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate

• ChemBase ID: 153282
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: COc1cc(cc(c1)O)/C=C/c1ccc(cc1)O.O
• Canonical SMILES: COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O.O
• InChI: InChI=1S/C15H14O3.H2O/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11;/h2-10,16-17H,1H3;1H2
• InChIKey: XZMDLGKACFLROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate
• IUPAC Traditional name: 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate
• Synonyms: 3,4′-Dihydroxy-5-methoxy-trans-stilbene hydrate; 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol hydrate; trans-Pinostilbene hydrate; Pinostilbene hydrate

Database IDs

• CAS Number: 42438-89-1(anhydrous)
• MDL Number: MFCD20527315
• PubChem SID: 162247421
• PubChem CID: 71311635

CALCULATED PROPERTIES

• Acid pKa: 9.135715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.548185
• LogD (pH = 7.4): 3.5403888
• Log P: 3.548285
• Molar Refractivity: 71.9378 cm^3
• Polarizability: 27.237692 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥13 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C15H14O3 · xH2O

DETAILS

Sigma Aldrich - SML0098

Biochem/physiol Actions
Pinostilbene is a resveratrol derivative that induced apoptosis in several cancer cell lines.