(3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one

• ChemBase ID: 306154
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C1C[C@]2([C@@H](C(=O)c3c(CC(=C1)C)occ3C)O2)C
• Canonical SMILES: CC1=CCC[C@]2(C)O[C@@H]2C(=O)c2c(C1)occ2C
• InChI: InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15-/m0/s1
• InChIKey: CVIVANCKIBYAOP-WSQYCBKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0^3,^5]tetradeca-1(11),8,13-trien-2-one
• IUPAC Traditional name: (3R,5S,8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0^3,^5]tetradeca-1(11),8,13-trien-2-one
• Synonyms: Zederone

Database IDs

• CAS Number: 7727-79-9

CALCULATED PROPERTIES

• Acid pKa: 15.140602
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8549101
• LogD (pH = 7.4): 2.8549101
• Log P: 2.8549101
• Molar Refractivity: 69.6972 cm^3
• Polarizability: 26.422453 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder