[(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 hexadecanoate

• ChemBase ID: 187075
• Molecular Formular: C28H50O7
• Molecular Mass: 498.6924
• Monoisotopic Mass: 498.35565394
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=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/C28H50O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)30-20-21-23-24(33-27(2,3)32-23)25-26(31-21)35-28(4,5)34-25/h21,23-26H,6-20H2,1-5H3/t21-,23+,24+,25-,26-/m1/s1
• InChIKey: LNXYVRKONSXUKZ-MMXJFWRNSA-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 hexadecanoate
• 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 hexadecanoate

Database IDs

• PubChem SID: 164242985
• PubChem CID: 11202809

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.393364
• LogD (pH = 7.4): 7.393364
• Log P: 7.393364
• Molar Refractivity: 133.9288 cm^3
• Polarizability: 54.36036 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds