(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-(propan-2-yl)-decahydrocyclopropa[a]indene-2,5-diol

• ChemBase ID: 304771
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1C[C@]([C@H]2[C@@]([C@@H]1O)(C)C[C@H]1[C@@H]2[C@@H]1C(C)C)(C)O
• Canonical SMILES: CC([C@@H]1[C@@H]2[C@H]1[C@@H]1[C@](C2)(C)[C@H](O)CC[C@]1(C)O)C
• InChI: InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13-,14+,15+/m1/s1
• InChIKey: HAGUIOILOILJEM-ZFPHAMITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-(propan-2-yl)-decahydrocyclopropa[a]indene-2,5-diol
• IUPAC Traditional name: (1R,1aR,1bR,2S,5R,5aR,6aR)-1-isopropyl-2,5a-dimethyl-octahydrocyclopropa[a]indene-2,5-diol
• Synonyms: 6,8-Cyclo-1,4-eudesmanediol

Database IDs

• CAS Number: 213769-80-3

CALCULATED PROPERTIES

• Acid pKa: 14.42154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9476913
• LogD (pH = 7.4): 1.9476913
• Log P: 1.9476913
• Molar Refractivity: 68.1155 cm^3
• Polarizability: 27.407438 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder