ChemSpider 2D Image | (2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-Diacetoxy-2,6-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate | C31H40O9

(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-Diacetoxy-2,6-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate

  • Molecular FormulaC31H40O9
  • Average mass556.644 Da
  • Monoisotopic mass556.267212 Da
  • ChemSpider ID155143

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-Diacetoxy-2,6-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylen-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl-benzoat [German] [ACD/IUPAC Name]
(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-Diacetoxy-2,6-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate [ACD/IUPAC Name]
Benz[f]azulene-2,6,8,9,10-pentol, 2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylene-, 8,9-diacetate 10-benzoate, (2S,3aS,4aR,6S,8S,8aS,9R,10R)- [ACD/Index Name]
Benzoate de (2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-diacétoxy-2,6-dihydroxy-3a-(2-hydroxy-2-propanyl)-1,8a-diméthyl-5-méthylène-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-10-yle [French] [ACD/IUPAC Name]
(2S,3aS,4aR,6S,8S,8aS,9R,10R)-8,9-bis(acetyloxy)-2,6-dihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylidene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-10-yl benzoate
(2S,3AS,4AR,6S,8S,8AS,9R,10R)-8,9-BIS(ACETYLOXY)-2,6-DIHYDROXY-3A-(2-HYDROXYPROPAN-2-YL)-1,8A-DIMETHYL-5-METHYLIDENE-2H,3H,3AH,4H,4AH,5H,6H,7H,8H,8AH,9H,10H-CYCLOHEXA[F]AZULEN-10-YL BENZOATE
(2S,3AS,4AR,6S,8S,8AS,9R,10R)-8,9-BIS(ACETYLOXY)-2,6-DIHYDROXY-3A-(2-HYDROXYPROPAN-2-YL)-1,8A-DIMETHYL-5-METHYLIDENE-2H,3H,4H,4AH,6H,7H,8H,9H,10H-CYCLOHEXA[F]AZULEN-10-YL BENZOATE
(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-bis(acetyloxy)-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-1H,2H,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,10aH-cyclohexa[f]azulen-4-yl benzoate
134955-83-2 [RN]
brevifoliol
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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: 659.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 206.7±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.50
ACD/KOC (pH 5.5): 2250.43
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.50
ACD/KOC (pH 7.4): 2250.43
Polar Surface Area: 140 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 434.0±5.0 cm3

Click to predict properties on the Chemicalize site


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