(1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

• ChemBase ID: 126461
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC=C([C@H](C3)C2(C)C)C
• Canonical SMILES: CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15+/m1/s1
• InChIKey: IRAQOCYXUMOFCW-CXTNEJHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-ene
• IUPAC Traditional name: (1S,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-ene
• Synonyms: Cedrene

Database IDs

• CAS Number: 469-61-4
• PubChem SID: 162220795
• PubChem CID: 442348; 12302594
• Wikipedia Title: Cedrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.101158
• LogD (pH = 7.4): 4.101158
• Log P: 4.101158
• Molar Refractivity: 65.6944 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261–262 °C
• Density: 0.932 g/mL at 20 °C