(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-yl acetate

• ChemBase ID: 110378
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: O([C@@]1(CC[C@@]23[C@@H](CC[C@H]2C)C([C@@H]1C3)(C)C)C)C(=O)C
• Canonical SMILES: CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
• InChIKey: HQKQRXZEXPXXIG-DTWJZALFSA-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-8-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^{1,5}]undecan-8-yl acetate
• Synonyms: CEDRYL ACETATE

Database IDs

• CAS Number: 77-54-3
• PubChem SID: 162095869
• PubChem CID: 13918856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6326559
• LogD (pH = 7.4): 3.6326559
• Log P: 3.6326559
• Molar Refractivity: 75.678 cm^3
• Polarizability: 30.618216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214773

MP Biomedicals Rare Chemical collection