ChemSpider 2D Image | (1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.0~1,10~.0~2,6~.0~11,15~]octadeca-3,8-dien-5-one | C28H32O6

(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID21248517

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-on [German] [ACD/IUPAC Name]
(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one [ACD/IUPAC Name]
(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxyméthyl)-15-isopropényl-4,17-diméthyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéca-3,8-dién-5-one [French] [ACD/IUPAC Name]
(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-Octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-e]-1,3-benzodioxol-7-one
57852-42-3 [RN]
7H-2,9b-Epoxyazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxol-7-one, 3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-, (2S,3aR,3bS,6aR,9aR, 9bR,10R,11aR)- [ACD/Index Name]
(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-7-one
[57852-42-3] [RN]
7H-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxol-7-one, 3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-, (2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 213.0±25.0 °C
Index of Refraction: 1.637
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1170.13
ACD/KOC (pH 5.5): 5468.15
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1170.08
ACD/KOC (pH 7.4): 5467.92
Polar Surface Area: 85 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 349.9±5.0 cm3

Click to predict properties on the Chemicalize site


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