ChemSpider 2D Image | yanuthone E | C28H40O8

yanuthone E

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID8499318

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3-Hydroxy-5-({(1R,2R,6R)-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}methoxy)-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
3-Hydroxy-5-({(1R,2R,6R)-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}methoxy)-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-5-({(1R,2R,6R)-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}méthoxy)-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[(1R,2R,6R)-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
3-hydroxy-5-({(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-methyl-5-oxopentanoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 220.5±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 38.53
ACD/KOC (pH 5.5): 192.02
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 134 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 424.0±3.0 cm3

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