[(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 docosanoate

• ChemBase ID: 187567
• Molecular Formular: C34H62O7
• Molecular Mass: 582.85188
• Monoisotopic Mass: 582.44955432
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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/C34H62O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(35)36-26-27-29-30(39-33(2,3)38-29)31-32(37-27)41-34(4,5)40-31/h27,29-32H,6-26H2,1-5H3/t27-,29+,30+,31-,32-/m1/s1
• InChIKey: HKOTWZKSAOCKEN-YGMVDIOKSA-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 docosanoate
• 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 docosanoate

Database IDs

• PubChem SID: 164243477
• PubChem CID: 16396857

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.060776
• LogD (pH = 7.4): 10.060776
• Log P: 10.060776
• Molar Refractivity: 161.5348 cm^3
• Polarizability: 65.392334 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds