(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-2-yl acetate

• ChemBase ID: 287130
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CC(=O)O[C@@]1(CC[C@H]2C(C)([C@H]3C[C@]12CC[C@H]3C)C)C
• Canonical SMILES: CC(=O)O[C@]1(C)CC[C@@H]2[C@]31CC[C@H]([C@H](C3)C2(C)C)C
• InChI: InChI=1S/C17H28O2/c1-11-6-9-17-10-13(11)15(3,4)14(17)7-8-16(17,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17+/m1/s1
• InChIKey: OETMLOBORLMQPE-YIUHCBHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecan-2-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecan-2-yl acetate
• Synonyms: Cedryl acetate

Database IDs

• CAS Number: 77-54-3
• MDL Number: MFCD00077764
• PubChem SID: 180672661
• PubChem CID: 54146524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7106097
• LogD (pH = 7.4): 3.7106097
• Log P: 3.7106097
• Molar Refractivity: 75.601 cm^3
• Polarizability: 30.618216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%