[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl acetate

• ChemBase ID: 224269
• Molecular Formular: C14H22O7
• Molecular Mass: 302.32028
• Monoisotopic Mass: 302.13655304
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)C)OC(O3)(C)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C14H22O7/c1-7(15)16-6-8-9-10(19-13(2,3)18-9)11-12(17-8)21-14(4,5)20-11/h8-12H,6H2,1-5H3/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: PHWOTSJWWWEKMS-YBXAARCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl acetate
• IUPAC Traditional name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl acetate

Database IDs

• PubChem SID: 164280179
• PubChem CID: 7024689

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9134354
• LogD (pH = 7.4): 0.9134354
• Log P: 0.9134354
• Molar Refractivity: 69.4889 cm^3
• Polarizability: 28.734938 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds