(1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol

• ChemBase ID: 303963
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1C[C@]([C@H]2[C@](C1)(CC[C@H](C2)C(=C)CO)C)(O)C
• Canonical SMILES: OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C
• InChI: InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13-,14-,15-/m1/s1
• InChIKey: RMARCXQAHOJNRB-KBUPBQIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
• IUPAC Traditional name: (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol
• Synonyms: 11(13)-Eudesmene-4,12-diol; Ilicol

Database IDs

• CAS Number: 72715-02-7

CALCULATED PROPERTIES

• Acid pKa: 16.884459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.32891
• LogD (pH = 7.4): 2.3289106
• Log P: 2.3289106
• Molar Refractivity: 70.0592 cm^3
• Polarizability: 27.89809 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.