ChemSpider 2D Image | (1alpha,2alpha,3alpha,7alpha,13alpha)-7-Acetoxy-2,8-dihydroxy-11,14-dioxopimar-15-ene-1,3-diyl dibenzoate | C36H40O10

(1α,2α,3α,7α,13α)-7-Acetoxy-2,8-dihydroxy-11,14-dioxopimar-15-ene-1,3-diyl dibenzoate

  • Molecular FormulaC36H40O10
  • Average mass632.697 Da
  • Monoisotopic mass632.262146 Da
  • ChemSpider ID8433983
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1α,2α,3α,7α,13α)-7-Acetoxy-2,8-dihydroxy-11,14-dioxopimar-15-en-1,3-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1α,2α,3α,7α,13α)-7-Acetoxy-2,8-dihydroxy-11,14-dioxopimar-15-ene-1,3-diyl dibenzoate [ACD/IUPAC Name]
1,4-Phenanthrenedione, 10-(acetyloxy)-5,7-bis(benzoyloxy)-2-ethenyldodecahydro-6,10a-dihydroxy-2,4b,8,8-tetramethyl-, (2R,4aR,4bS,5R,6S,7S,8aS,10R,10aR)- [ACD/Index Name]
Dibenzoate de (1α,2α,3α,7α,13α)-7-acétoxy-2,8-dihydroxy-11,14-dioxopimar-15-ène-1,3-diyle [French] [ACD/IUPAC Name]
(1α,2α,3α,7α,13α)-7-(acetyloxy)-2,8-dihydroxy-11,14-dioxopimar-15-ene-1,3-diyl dibenzoate
orthosiphonone D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 753.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 233.2±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 165.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6802.60
ACD/KOC (pH 5.5): 19276.11
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6800.19
ACD/KOC (pH 7.4): 19269.28
Polar Surface Area: 154 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 479.8±5.0 cm3

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