(1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.01,5]decan-4-ol

• ChemBase ID: 126754
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: [C@@H]12[C@H](C(C)C)CC[C@@H](C)[C@]31[C@@H]2[C@@](C)(O)CC3
• Canonical SMILES: CC([C@@H]1CC[C@H]([C@]23[C@@H]1[C@H]2[C@@](C)(O)CC3)C)C
• InChI: InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12?,13+,14+,15-/m1/s1
• InChIKey: KONGRWVLXLWGDV-KUEGVFSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^1,^5]decan-4-ol
• IUPAC Traditional name: cubebol
• Synonyms: Cubebol

Database IDs

• CAS Number: 23445-02-5
• PubChem SID: 162221082
• PubChem CID: 11276107
• Chemspider ID: 9451107
• Wikipedia Title: Cubebol

CALCULATED PROPERTIES

• Acid pKa: 19.393509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1785023
• LogD (pH = 7.4): 3.1785023
• Log P: 3.1785023
• Molar Refractivity: 66.6 cm^3
• Polarizability: 26.800741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62 °C