(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 306272
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: [C@]1([C@@H](C(=O)c2c(C1)occ2C)C(=C)C)(C=C)C
• Canonical SMILES: C=C[C@]1(C)Cc2occ(c2C(=O)[C@H]1C(=C)C)C
• InChI: InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1
• InChIKey: ZVMJXSJCBLRAPD-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: (5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-1-benzofuran-4-one
• Synonyms: Curzerenone

Database IDs

• CAS Number: 20493-56-5

CALCULATED PROPERTIES

• Acid pKa: 18.612284
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3534603
• LogD (pH = 7.4): 3.3534603
• Log P: 3.3534603
• Molar Refractivity: 69.0832 cm^3
• Polarizability: 26.215197 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil