[(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 octadecanoate

• ChemBase ID: 187239
• Molecular Formular: C30H54O7
• Molecular Mass: 526.74556
• Monoisotopic Mass: 526.38695407
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=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/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3/t23-,25+,26+,27-,28-/m1/s1
• InChIKey: OZCQRHAJPIKACS-FWZZJMFBSA-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 octadecanoate
• 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 octadecanoate

Database IDs

• PubChem SID: 164243149
• PubChem CID: 16396773

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.282501
• LogD (pH = 7.4): 8.282501
• Log P: 8.282501
• Molar Refractivity: 143.1308 cm^3
• Polarizability: 58.035835 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds