(1R,3aR,4R,7aS)-3a-methyl-7-methylidene-1-(2-methylprop-2-en-1-yl)-octahydro-1H-inden-4-ol

• ChemBase ID: 305231
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(CC[C@@H]2CC(=C)C)C
• Canonical SMILES: CC(=C)C[C@H]1CC[C@@]2([C@@H]1C(=C)CC[C@H]2O)C
• InChI: InChI=1S/C15H24O/c1-10(2)9-12-7-8-15(4)13(16)6-5-11(3)14(12)15/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13-,14-,15+/m1/s1
• InChIKey: HLVNRJLLBUWVCO-TUVASFSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR,4R,7aS)-3a-methyl-7-methylidene-1-(2-methylprop-2-en-1-yl)-octahydro-1H-inden-4-ol
• IUPAC Traditional name: (1R,3aR,4R,7aS)-3a-methyl-7-methylidene-1-(2-methylprop-2-en-1-yl)-hexahydro-1H-inden-4-ol
• Synonyms: 4(15),11-Oppositadien-1-ol

Database IDs

• CAS Number: 70389-96-7

CALCULATED PROPERTIES

• Acid pKa: 19.771723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3464317
• LogD (pH = 7.4): 3.346432
• Log P: 3.346432
• Molar Refractivity: 67.8954 cm^3
• Polarizability: 27.066486 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil