(1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalene-1,5-diol

• ChemBase ID: 305059
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(CC[C@H]([C@@H]2O)C(C)C)C
• Canonical SMILES: C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C)O
• InChI: InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
• InChIKey: WKKJGHCXVKEJNU-QRTUWBSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalene-1,5-diol
• IUPAC Traditional name: (1S,2S,4aR,5R,8aS)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalene-1,5-diol
• Synonyms: 4(15)-Eudesmene-1,6-diol; Voleneol

Database IDs

• CAS Number: 70389-88-7

CALCULATED PROPERTIES

• Acid pKa: 14.336168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4632668
• LogD (pH = 7.4): 2.4632666
• Log P: 2.4632668
• Molar Refractivity: 69.6334 cm^3
• Polarizability: 27.89809 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder