(1R,3aS,8aR)-1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol

• ChemBase ID: 304532
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: [C@H]12[C@@H](C=C(CCC1=C)C(C)C)[C@@](CC2)(O)C
• Canonical SMILES: C=C1CCC(=C[C@@H]2[C@@H]1CC[C@@]2(C)O)C(C)C
• InChI: InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m1/s1
• InChIKey: BUPJOLXWQXEJSQ-RBSFLKMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aS,8aR)-1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol
• IUPAC Traditional name: (1R,3aS,8aR)-7-isopropyl-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
• Synonyms: (-)-Alismol; Alismol

Database IDs

• CAS Number: 87827-55-2

CALCULATED PROPERTIES

• Acid pKa: 19.622463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.191074
• LogD (pH = 7.4): 3.1910741
• Log P: 3.1910741
• Molar Refractivity: 69.208 cm^3
• Polarizability: 27.066486 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.0