ChemSpider 2D Image | tuberculosinyl diphosphate | C20H36O7P2

tuberculosinyl diphosphate

  • Molecular FormulaC20H36O7P2
  • Average mass450.443 Da
  • Monoisotopic mass450.193634 Da
  • ChemSpider ID21865739

  • 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

(2E)-3-Methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-yl trihydrogen diphosphate [ACD/IUPAC Name]
(2E)-3-Methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalinyl]-2-penten-1-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono[(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,3,5,6,7,8,8a-octahydro-1,2,5,5-tetramethyl-1-naphthalenyl]-2-penten-1-yl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (2E)-3-méthyl-5-[(1R,2S,8aS)-1,2,5,5-tétraméthyl-1,2,3,5,6,7,8,8a-octahydro-1-naphtalényl]-2-pentén-1-yle [French] [ACD/IUPAC Name]
tuberculosinyl diphosphate
(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
5(6),13-halimadiene-15-yl diphosphate
halima-5(6),13-dien-15-ol
halima-5(6),13-dien-15-ol diphosphate
halima-5,13-dien-15-yl diphosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:50388 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 299.6±28.2 °C
Index of Refraction: 1.525
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 363.6±5.0 cm3

Click to predict properties on the Chemicalize site


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