2,10-dimethyl-3,3,9,9-tetrakis(propan-2-yl)(5,5,6,7,7-2H5)-4,8-dioxa-3,9-disilaundecan-6-yl (9Z)-octadec-9-enoate

• ChemBase ID: 162439
• Molecular Formular: C39H80O4Si2
• Molecular Mass: 669.2211
• Monoisotopic Mass: 668.5595141
• SMILES: C(=C\CCCCCCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H80O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(40)43-38(30-41-44(32(2)3,33(4)5)34(6)7)31-42-45(35(8)9,36(10)11)37(12)13/h21-22,32-38H,14-20,23-31H2,1-13H3/b22-21-
• InChIKey: DTLGUYRKBNBNIX-DQRAZIAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,10-dimethyl-3,3,9,9-tetrakis(propan-2-yl)(5,5,6,7,7-^2H₅)-4,8-dioxa-3,9-disilaundecan-6-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 3,3,9,9-tetraisopropyl-2,10-dimethyl(5,5,6,7,7-^2H₅)-4,8-dioxa-3,9-disilaundecan-6-yl (9Z)-octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic Acid 2-Triisopropylsilyloxy-1-(triisopropylsilyloxymethyl)ethyl-d5 Ester; 1,3-O-Bis(triisopropylsilyl)-2-monoolein-d5; 1,3-O-Bis(triisopropylsilyl)-2-monooleoylglycerol-d5; 1,3-O-Bis(triisopropylsilyl)-2-oleoylglycerol-d5; 1,3-O-Bis(triisopropylsilyl)-glycerol-d5 1,3-O-Bis(triisopropylsilyl)-2-monooleate; 1,3-O-Bis(triisopropylsilyl)-β-monoolein-d5; 1,3-O-Bis(triisopropylsilyl) 2-Oleoyl Glycerol-d5

Database IDs

• PubChem SID: 162256574
• PubChem CID: 71314119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 13.1425
• LogD (pH = 7.4): 13.1425
• Log P: 13.1425
• Molar Refractivity: 191.3487 cm^3
• Polarizability: 80.3582 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Oil

DETAILS

Toronto Research Chemicals - B588662

Protected, labelled 2-Acylglycerol metabolite.