ChemSpider 2D Image | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-4-yl (2Z)-2-methyl-2-butenoate | C25H34O5

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC25H34O5
  • Average mass414.534 Da
  • Monoisotopic mass414.240631 Da
  • ChemSpider ID33823884

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentaméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,4,7,9-pentamethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, (2 Z)- [ACD/Index Name]
20-Deoxyingenol 3-angelate
75567-38-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 174.1±23.6 °C
Index of Refraction: 1.578
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9422.88
ACD/KOC (pH 5.5): 24339.41
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9422.32
ACD/KOC (pH 7.4): 24337.97
Polar Surface Area: 84 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 342.3±5.0 cm3

Click to predict properties on the Chemicalize site


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