pentadecyl 6-[(hexadecanoyloxy)methyl]-4-oxo-4H-pyran-3-carboxylate

• ChemBase ID: 294321
• Molecular Formular: C38H66O6
• Molecular Mass: 618.92704
• Monoisotopic Mass: 618.48593983
• SMILES: o1c(cc(=O)c(c1)C(=O)OCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCOC(=O)c1coc(cc1=O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)44-32-34-31-36(39)35(33-43-34)38(41)42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
• InChIKey: CLMHVDNYRWTPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecyl 6-[(hexadecanoyloxy)methyl]-4-oxo-4H-pyran-3-carboxylate
• IUPAC Traditional name: pentadecyl 6-[(hexadecanoyloxy)methyl]-4-oxopyran-3-carboxylate
• Synonyms: (4-Oxo-5-(palmitoyloxy)-4H-pyran-2-yl)methyl palmitate

Database IDs

• CAS Number: 79725-98-7
• MDL Number: MFCD03840587
• PubChem SID: 180679852
• PubChem CID: 71774004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.848021
• LogD (pH = 7.4): 12.848021
• Log P: 12.848021
• Molar Refractivity: 182.2177 cm^3
• Polarizability: 71.80159 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%