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

• ChemBase ID: 304282
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: c1(ccc2c(c1)[C@@H]([C@H](O2)c1ccc(cc1)O)C)/C=C/C
• Canonical SMILES: C/C=C/c1ccc2c(c1)[C@H](C)[C@H](O2)c1ccc(cc1)O
• InChI: InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m0/s1
• InChIKey: GXJSAHXNLJFDPO-OFXNJDNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3S)-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol
• IUPAC Traditional name: (+)-conocarpan
• Synonyms: (+)-Conocarpan

Database IDs

• CAS Number: 221666-27-9

CALCULATED PROPERTIES

• Acid pKa: 9.471526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.824402
• LogD (pH = 7.4): 4.8208013
• Log P: 4.8244476
• Molar Refractivity: 81.9259 cm^3
• Polarizability: 31.29697 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder