(3R,3aS,8aR)-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-3a-ol

• ChemBase ID: 126434
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: O[C@]12CCC(=CC[C@]1(CC[C@@H]2C(C)C)C)C
• Canonical SMILES: CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C
• InChI: InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
• InChIKey: XZYQCFABZDVOPN-ILXRZTDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,8aR)-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-3a-ol
• IUPAC Traditional name: (+)-carotol
• Synonyms: Carotol

Database IDs

• CAS Number: 465-28-1
• PubChem SID: 162220768
• PubChem CID: 442347
• Chemspider ID: 390799
• Wikipedia Title: Carotol

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.785607
• LogD (pH = 7.4): 3.7856092
• Log P: 3.7856092
• Molar Refractivity: 69.126 cm^3
• Polarizability: 27.301434 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true