ChemSpider 2D Image | {(1R,2R)-2-Hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 3-hydroxy-3-methyl-5-oxohexanoate | C29H42O7

{(1R,2R)-2-Hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 3-hydroxy-3-methyl-5-oxohexanoate

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID78440303

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

{(1R,2R)-2-Hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl 3-hydroxy-3-methyl-5-oxohexanoate [ACD/IUPAC Name]
{(1R,2R)-2-Hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl-3-hydroxy-3-methyl-5-oxohexanoat [German] [ACD/IUPAC Name]
3-Hydroxy-3-méthyl-5-oxohexanoate de {(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-7-oxabicyclo[4.1.0]hept-3-én-3-yl}méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-hydroxy-3-methyl-5-oxo-, [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl ester [ACD/Index Name]
yanuthone E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 205.7±25.0 °C
Index of Refraction: 1.537
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1886.41
ACD/KOC (pH 5.5): 7696.58
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1886.39
ACD/KOC (pH 7.4): 7696.48
Polar Surface Area: 113 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 443.0±3.0 cm3

Click to predict properties on the Chemicalize site


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