2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

• ChemBase ID: 304886
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)C)OC)/C=C/C
• Canonical SMILES: C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1
• InChIKey: ITDOFWOJEDZPCF-FNINDUDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol
• IUPAC Traditional name: licarin A
• Synonyms: Licarin A

Database IDs

• CAS Number: 23518-30-1

CALCULATED PROPERTIES

• Acid pKa: 9.910052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5090885
• LogD (pH = 7.4): 4.5077744
• Log P: 4.509105
• Molar Refractivity: 94.8523 cm^3
• Polarizability: 36.3051 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder