(1R,2S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,7]dec-3-ene

• ChemBase ID: 126687
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(C)[C@@H]1CC[C@@]2(C)[C@@H]3C(=CC[C@H]2[C@@H]13)C
• Canonical SMILES: CC([C@@H]1CC[C@@]2([C@@H]3[C@@H]1[C@H]2C(=CC3)C)C)C
• InChI: InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
• InChIKey: VLXDPFLIRFYIME-BTFPBAQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^2,^7]dec-3-ene
• IUPAC Traditional name: copaene
• Synonyms: Copaene

Database IDs

• CAS Number: 3856-25-5
• PubChem SID: 162221017
• PubChem CID: 12303902
• Chemspider ID: 10231594
• Wikipedia Title: Copaene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.08813
• LogD (pH = 7.4): 4.08813
• Log P: 4.08813
• Molar Refractivity: 65.7679 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124 °C (15 mm Hg)
• Density: 0.939 g/mL