ChemSpider 2D Image | (2E)-3-[(2R,2'R,3S,3'S)-3'-(7-Hydroxy-1,3,5-heptatriyn-1-yl)-2,2'-bioxir-3-yl]-2-propen-1-yl acetate | C16H14O5

(2E)-3-[(2R,2'R,3S,3'S)-3'-(7-Hydroxy-1,3,5-heptatriyn-1-yl)-2,2'-bioxir-3-yl]-2-propen-1-yl acetate

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID28289098

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-[(2R,2'R,3S,3'S)-3'-(7-Hydroxy-1,3,5-heptatriyn-1-yl)-2,2'-bioxir-3-yl]-2-propen-1-yl acetate [ACD/IUPAC Name]
Acétate de (2E)-3-[(2R,2'R,3S,3'S)-3'-(7-hydroxy-1,3,5-heptatriyn-1-yl)-2,2'-bioxir-3-yl]-2-propén-1-yle [French] [ACD/IUPAC Name]
D-xylo-Hept-2-enitol, 4,5:6,7-dianhydro-2,3-dideoxy-7-C-(7-hydroxy-1,3,5-heptatriyn-1-yl)-, acetate, (2E,7S)- [ACD/Index Name]
()-gummiferol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 176.2±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 72.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.46
ACD/KOC (pH 5.5): 382.44
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.46
ACD/KOC (pH 7.4): 382.44
Polar Surface Area: 72 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 213.4±5.0 cm3

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