(1R,4R,6R,11S)-1,6-dimethyl-9-(propan-2-ylidene)-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-one

• ChemBase ID: 304333
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1C[C@@]2([C@@H](CC(=C(C)C)C(=O)C[C@@]3([C@@H]1O3)C)O2)C
• Canonical SMILES: CC(=C1C[C@H]2O[C@]2(C)CC[C@@H]2[C@](CC1=O)(C)O2)C
• InChI: InChI=1S/C15H22O3/c1-9(2)10-7-13-14(3,18-13)6-5-12-15(4,17-12)8-11(10)16/h12-13H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1
• InChIKey: GTHJHHZMCSHKDZ-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6R,11S)-1,6-dimethyl-9-(propan-2-ylidene)-5,12-dioxatricyclo[9.1.0.0^4,^6]dodecan-8-one
• IUPAC Traditional name: (1R,4R,6R,11S)-1,6-dimethyl-9-(propan-2-ylidene)-5,12-dioxatricyclo[9.1.0.0^4,^6]dodecan-8-one
• Synonyms: 1,10:4,5-Diepoxy-7(11)-germacren-8-one

Database IDs

• CAS Number: 32179-18-3

CALCULATED PROPERTIES

• Acid pKa: 17.445734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4649966
• LogD (pH = 7.4): 2.4649966
• Log P: 2.4649966
• Molar Refractivity: 69.149 cm^3
• Polarizability: 27.389008 Å^3
• Polar Surface Area: 42.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder