ChemSpider 2D Image | presqualene diphosphate | C30H52O7P2

presqualene diphosphate

  • Molecular FormulaC30H52O7P2
  • Average mass586.677 Da
  • Monoisotopic mass586.318848 Da
  • ChemSpider ID4444207

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(1S,2S,3S)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethyl-1,5,9-undecatrien-1-yl]cyclopropyl}methyl trihydrogen diphosphate [ACD/IUPAC Name]
{(1S,2S,3S)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethyl-1,5,9-undecatrien-1-yl]cyclopropyl}methyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
29849-75-0 [RN]
Diphosphoric acid, mono[[(1S,2S,3S)-2-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethyl-1,5,9-undecatrien-1-yl]cyclopropyl]methyl] ester [ACD/Index Name]
presqualene diphosphate
rel-P-[[(1R,2R,3R)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethyl-1,5,9-undecatrien-1-yl]cyclopropyl]methyl] trihydrogen (diphosphate)
Trihydrogénodiphosphate de {(1S,2S,3S)-2-[(3E)-4,8-diméthyl-3,7-nonadién-1-yl]-2-méthyl-3-[(1E,5E)-2,6,10-triméthyl-1,5,9-undécatrién-1-yl]cyclopropyl}méthyle [French] [ACD/IUPAC Name]
(1α,2β(E),3β(1E,5E))-Diphosphoric acid mono((2-(4,8-dimethyl-3,7-nonadienyl)-2-methyl-3-(2,6,10-trimethyl-1,5,9-undecatrienyl)cyclopropyl)methyl) ester
Presqualene diphosphic acid
Presqualene pyrophosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15442 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.2±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 356.1±33.7 °C
Index of Refraction: 1.532
Molar Refractivity: 162.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 10.25
ACD/KOC (pH 5.5): 9.47
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 133 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 523.3±3.0 cm3

Click to predict properties on the Chemicalize site


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