Cas no 105172-95-0 (D-myo-Inositol,1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate])

D-myo-Inositol,1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate] structure
105172-95-0 structure
Product Name:D-myo-Inositol,1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate]
CAS No:105172-95-0
MF:C25H47O13P
MW:586.606650590897
CID:163618
PubChem ID:128812
Update Time:2025-04-19

D-myo-Inositol,1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate] Chemical and Physical Properties

Names and Identifiers

    • D-myo-Inositol,1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate]
    • [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
    • D-MYO-PHOSPHATIDYLINOSITOL (PTDINS) C8
    • PtdIns diC8
    • (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate
    • [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
    • 1-(1,2-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol
    • 1,2-Dioctanoyl-sn-glycero-3-phosphoinositol
    • AC1L2UHB
    • CHEBI:65243
    • 105172-95-0
    • D-myo-Inositol, 1-[(2R)-2,3-bis[(1-oxooctyl)oxy]propyl hydrogen phosphate]
    • CHEBI:183834
    • di-C8-PI
    • UPUKKDCTWWVPCJ-OZRWLNDDSA-N
    • PtdIns-(1,2-dioctanoyl)
    • 1-(1,2-Dioctanoylphosphatidyl)inositol
    • Q27133766
    • 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol
    • DTXSID90909376
    • 3-({Hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)propane-1,2-diyl dioctanoate
    • Inchi： 1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1
    • InChI Key： UPUKKDCTWWVPCJ-NUPIXEBLSA-N
    • SMILES： P(=O)(O)(OC[C@@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O

Computed Properties

  • Exact Mass: 586.275
  • Monoisotopic Mass: 586.275
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 22
  • Complexity: 736
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.6
  • Topological Polar Surface Area: 210A^2

Experimental Properties

  • Density: 1.3
  • Boiling Point: 698.8°Cat760mmHg
  • Flash Point: 376.4°C
  • Refractive Index: 1.527
  • PSA: 219.32000
  • LogP: 1.48270

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