(1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-(propan-2-yl)-11-oxatricyclo[5.3.1.02,6]undecan-3-ol

• ChemBase ID: 305280
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: [C@H]12[C@@H]([C@@H]3[C@H](CC[C@]1(C)O3)C(C)C)[C@@](CC2)(O)C
• Canonical SMILES: CC([C@H]1CC[C@@]2(O[C@@H]1[C@@H]1[C@@H]2CC[C@@]1(C)O)C)C
• InChI: InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1
• InChIKey: PEWNHOBTYNZGAR-FSKVPOERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-(propan-2-yl)-11-oxatricyclo[5.3.1.0^2,^6]undecan-3-ol
• IUPAC Traditional name: (1R,2S,3R,6S,7S,10R)-10-isopropyl-3,7-dimethyl-11-oxatricyclo[5.3.1.0^2,^6]undecan-3-ol
• Synonyms: Chrysothol

Database IDs

• CAS Number: 911714-91-5

CALCULATED PROPERTIES

• Acid pKa: 14.69403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5235877
• LogD (pH = 7.4): 2.5235877
• Log P: 2.5235877
• Molar Refractivity: 68.2462 cm^3
• Polarizability: 27.480394 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil