(1aR,1bR,2S,4aR,7aR)-1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-ol

• ChemBase ID: 304147
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: [C@@H]12[C@H]([C@H]3[C@@H](CCC1=C)C3(C)C)[C@](CC2)(O)C
• Canonical SMILES: C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C
• InChI: InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
• InChIKey: FRMCCTDTYSRUBE-BGPZULBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aR,1bR,2S,4aR,7aR)-1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulen-2-ol
• IUPAC Traditional name: (1aR,1bR,2S,4aR,7aR)-1,1,2-trimethyl-5-methylidene-octahydrocyclopropa[e]azulen-2-ol
• Synonyms: 10(14)-Aromadendren-4-ol; Spathulenol

Database IDs

• CAS Number: 6750-60-3

CALCULATED PROPERTIES

• Acid pKa: 19.933922
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8308563
• LogD (pH = 7.4): 2.8308566
• Log P: 2.8308566
• Molar Refractivity: 66.3775 cm^3
• Polarizability: 26.563911 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0