(2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-ol

• ChemBase ID: 306181
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1[C@H](C(=C)[C@H]2[C@](C1)(CC[C@H](C2)C(C)(C)O)C)O
• Canonical SMILES: C=C1[C@H](O)CC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
• InChI: InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m1/s1
• InChIKey: LEEZDPXWPYCRRM-COMQUAJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-ol
• IUPAC Traditional name: (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-octahydronaphthalen-2-ol
• Synonyms: Eudesm-4(15)-ene-3α,11-diol

Database IDs

• CAS Number: 113773-90-3

CALCULATED PROPERTIES

• Acid pKa: 18.095879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3009167
• LogD (pH = 7.4): 2.300917
• Log P: 2.300917
• Molar Refractivity: 69.877 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