(2S)-1-[(diphenoxyphosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 133608
• Molecular Formular: C47H77O8P
• Molecular Mass: 801.083241
• Monoisotopic Mass: 800.53560605
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C47H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-46(48)51-41-45(53-47(49)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)42-52-56(50,54-43-35-29-27-30-36-43)55-44-37-31-28-32-38-44/h27-32,35-38,45H,3-26,33-34,39-42H2,1-2H3/t45-/m0/s1
• InChIKey: XDTOUWPJZGEUQR-GWHBCOKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(diphenoxyphosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: (2S)-1-[(diphenoxyphosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: 1,2-Dihexadecanoyl-sn-glycero-3-(bis[phenyl] phosphate); 1,2-Dipalmitoyl-sn-glycerol 3-phosphate diphenyl ester

Database IDs

• CAS Number: 58530-78-2
• MDL Number: MFCD00056207
• PubChem SID: 24894070; 162227885
• PubChem CID: 16219271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 15.951366
• LogD (pH = 7.4): 15.951366
• Log P: 15.951366
• Molar Refractivity: 227.0916 cm^3
• Polarizability: 91.2151 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%