[(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 dodecanoate

• ChemBase ID: 187582
• Molecular Formular: C24H42O7
• Molecular Mass: 442.58608
• Monoisotopic Mass: 442.29305368
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=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/C24H42O7/c1-6-7-8-9-10-11-12-13-14-15-18(25)26-16-17-19-20(29-23(2,3)28-19)21-22(27-17)31-24(4,5)30-21/h17,19-22H,6-16H2,1-5H3/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: WYERMHWZXJPBRY-WHCFWRGISA-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 dodecanoate
• 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 dodecanoate

Database IDs

• PubChem SID: 164243492
• PubChem CID: 16396860

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.6150894
• LogD (pH = 7.4): 5.6150894
• Log P: 5.6150894
• Molar Refractivity: 115.5248 cm^3
• Polarizability: 47.016785 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds