4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

• ChemBase ID: 125354
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: Oc1ccc(cc1OC)CC1COCC1Cc1cc(OC)c(O)cc1
• Canonical SMILES: COc1cc(ccc1O)CC1COCC1Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
• InChIKey: ROGUIJKVZZROIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol
• IUPAC Traditional name: 3,4-divanillyltetrahydrofuran
• Synonyms: 3,4-Divanilyltetrahydrofuran; α,α'-(Tetrahydro-3,4-furandiyl)dicreosol; 3,4-Divanillyltetrahydrofuran

Database IDs

• CAS Number: 34730-78-4
• PubChem SID: 162219704
• PubChem CID: 182210
• CHEMBL: 405043
• Chemspider ID: 158474
• Wikipedia Title: 3,4-Divanillyltetrahydrofuran

CALCULATED PROPERTIES

• Acid pKa: 9.963159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4945498
• LogD (pH = 7.4): 3.4933853
• Log P: 3.4945648
• Molar Refractivity: 95.7769 cm^3
• Polarizability: 37.03124 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true