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

• ChemBase ID: 186984
• Molecular Formular: C24H44O6
• Molecular Mass: 428.60256
• Monoisotopic Mass: 428.31378913
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C24H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-18-19-20(28-23(2,3)27-19)21-22(26-18)30-24(4,5)29-21/h18-22H,6-17H2,1-5H3/t18-,19+,20+,21-,22-/m1/s1
• InChIKey: WHLBCNRCXJZXMF-CDJZJNNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242894
• PubChem CID: 14860819

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.995885
• LogD (pH = 7.4): 5.995885
• Log P: 5.995885
• Molar Refractivity: 115.7702 cm^3
• Polarizability: 46.915638 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds