ChemSpider 2D Image | yanuthone D | C28H38O8

yanuthone D

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID8611536

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

5-({(1S,6R)-2,5-Dioxo-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-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-({(1S,6R)-2,5-Dioxo-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-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-({(1S,6R)-2,5-dioxo-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-hydroxy-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[(1S,6R)-2,5-dioxo-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 D
5-({(1S,6R)-2,5-dioxo-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-hydroxy-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: 688.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.5±6.0 kJ/mol
Flash Point: 222.6±25.0 °C
Index of Refraction: 1.544
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 61.09
ACD/KOC (pH 5.5): 264.88
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 4.63
Polar Surface Area: 131 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 423.5±3.0 cm3

Click to predict properties on the Chemicalize site


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