ChemSpider 2D Image | (2E)-5-{(1R,2R,3R,4S)-2,4-Dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyl-3,11-tridecadien-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-methyl-2-penten-1-yl acetate | C32H54O6

(2E)-5-{(1R,2R,3R,4S)-2,4-Dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyl-3,11-tridecadien-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-methyl-2-penten-1-yl acetate

  • Molecular FormulaC32H54O6
  • Average mass534.768 Da
  • Monoisotopic mass534.392029 Da
  • ChemSpider ID552511

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-5-{(1R,2R,3R,4S)-2,4-Dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyl-3,11-tridecadien-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-methyl-2-penten-1-yl acetate [ACD/IUPAC Name]
(2E)-5-{(1R,2R,3R,4S)-2,4-Dimethyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-trimethyl-3,11-tridecadien-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-methyl-2-penten-1-yl-acetat [German] [ACD/IUPAC Name]
2,10-Tridecadiene-1,6,7-triol, 13-[(1S,2R,3R,4R)-3-[(3E)-5-(acetyloxy)-4-methyl-3-penten-1-yl]-1,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-yl]-2,6,10-trimethyl-, (2E,6R,7R,10E)- [ACD/Index Name]
Acétate de (2E)-5-{(1R,2R,3R,4S)-2,4-diméthyl-3-[(3E,7R,8R,11E)-7,8,13-trihydroxy-4,8,12-triméthyl-3,11-tridécadién-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-méthyl-2-pentén-1-yle [French] [ACD/IUPAC Name]
(2E)-5-{(1R,2R,3R,4S)-2,4-dimethyl-3-[(3E,11E)-7,8,13-trihydroxy-4,8,12-trimethyltrideca-3,11-dien-1-yl]-7-oxabicyclo[2.2.1]hept-2-yl}-2-methylpent-2-en-1-yl rel-acetate
2,10-tridecadiene-1,6,7-triol, 13-[(1S,2R,3R,4R)-3-[(3E)-5-(acetyloxy)-4-methyl-3-pentenyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-yl]-2,6,10-trimethyl-, (2E,10E)-
Acetic acid 5-[2,4-dimethyl-3-(7,8,13-trihydroxy-4,8,12-trimethyl-trideca-3,11-dienyl)-7-oxa-bicyclo[2.2.1]hept-2-yl]-2-methyl-pent-2-enyl ester
Concentricol D

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

Density: 1.0±0.1 g/cm3
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±6.0 kJ/mol
Flash Point: 192.5±25.0 °C
Index of Refraction: 1.514
Molar Refractivity: 153.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22084.28
ACD/KOC (pH 5.5): 44779.64
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22084.28
ACD/KOC (pH 7.4): 44779.64
Polar Surface Area: 96 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 511.4±3.0 cm3

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