ChemSpider 2D Image | (1S,2R,3S,4R,5R,6S)-4,5,6-Trihydroxy-1,2,3-cyclohexanetriyl tris[dihydrogen (phosphate)] | C6H15O15P3

(1S,2R,3S,4R,5R,6S)-4,5,6-Trihydroxy-1,2,3-cyclohexanetriyl tris[dihydrogen (phosphate)]

  • Molecular FormulaC6H15O15P3
  • Average mass420.096 Da
  • Monoisotopic mass419.962372 Da
  • ChemSpider ID18661678

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2R,3S,4R,5R,6S)-4,5,6-Trihydroxy-1,2,3-cyclohexanetriyl tris[dihydrogen (phosphate)] [ACD/IUPAC Name]
(1S,2R,3S,4R,5R,6S)-4,5,6-Trihydroxy-1,2,3-cyclohexantriyltris[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
1,2,3,4,5,6-Cyclohexanehexol, 1,2,3-tris(dihydrogen phosphate), (1α,2α,3β,4α,5β,6α)- [ACD/Index Name]
Tris[dihydrogéno(phosphate)] de (1S,2R,3S,4R,5R,6S)-4,5,6-trihydroxy-1,2,3-cyclohexanetriyle [French] [ACD/IUPAC Name]
(1R,2S,3S,4S,5S,6S)-4,5,6-Trihydroxy-1,2,3-cyclohexanetriyltris[dihydrogen(phosphate)]
27121-73-9 [RN]
inositol triphosphate
Phosphoric acid mono-((1R,2S,3R,4S,5S,6R)-2, 3,4-trihydroxy-5,6-bis-phosphonooxy-cyclohexyl) ester

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.3±0.1 g/cm3
    Boiling Point: 839.2±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 138.7±6.0 kJ/mol
    Flash Point: 461.3±37.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 9
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -2.94
    ACD/LogD (pH 5.5): -10.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -12.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 290 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 153.0±5.0 dyne/cm
    Molar Volume: 186.7±5.0 cm3

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