(1S,2S,5S,8R,9R)-9-(acetyloxy)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-yl acetate

• ChemBase ID: 304787
• Molecular Formular: C19H30O4
• Molecular Mass: 322.4391
• Monoisotopic Mass: 322.21440944
• SMILES: [C@H]12[C@]3([C@H](CC2(C)C)OC(=O)C)CC[C@H]([C@](CC1)(C3)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]23C[C@@]1(C)CC[C@H]3C(C[C@@H]2OC(=O)C)(C)C
• InChI: InChI=1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3/t14-,15+,16-,18+,19-/m0/s1
• InChIKey: ILEDHMVFQOCEJU-CTRAYCPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2649-68-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.097944
• LogD (pH = 7.4): 3.097944
• Log P: 3.097944
• Molar Refractivity: 86.1573 cm^3
• Polarizability: 35.07704 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder