(1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-yl acetate

• ChemBase ID: 304788
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: [C@@]12(CC[C@@H]([C@@](CC[C@@H]3[C@@H]2CC3(C)C)(C1)C)OC(=O)C)O
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)O
• InChI: InChI=1S/C17H28O3/c1-11(18)20-14-6-8-17(19)10-16(14,4)7-5-12-13(17)9-15(12,2)3/h12-14,19H,5-10H2,1-4H3/t12-,13+,14+,16+,17-/m1/s1
• InChIKey: LRFYCTLMXJJJHZ-UAHISNFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecan-9-yl acetate
• IUPAC Traditional name: (1R,2S,5R,8S,9S)-1-hydroxy-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecan-9-yl acetate
• Synonyms: NPD; 1,9-Caryolanediol 9-acetate

Database IDs

• CAS Number: 155488-34-9

CALCULATED PROPERTIES

• Acid pKa: 14.51577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6373482
• LogD (pH = 7.4): 2.637348
• Log P: 2.6373482
• Molar Refractivity: 77.1689 cm^3
• Polarizability: 31.239023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder