ChemSpider 2D Image | (1S,2S,5S,6S,7S,8R,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-7,12-diyl di(3-furoate) | C29H34O13

(1S,2S,5S,6S,7S,8R,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl di(3-furoate)

  • Molecular FormulaC29H34O13
  • Average mass590.573 Da
  • Monoisotopic mass590.199951 Da
  • ChemSpider ID29419467

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5S,6S,7S,8R,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7,12-diyl-di(3-furoat) [German] [ACD/IUPAC Name]
(1S,2S,5S,6S,7S,8R,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl di(3-furoate) [ACD/IUPAC Name]
3-Furancarboxylic acid, (3R,4R,5S,5aS,6S,9S,9aS,10R)-6-(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-4,9-dihydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5,10-diyl ester [ACD/Index Name]
Di(3-furoate) de (1S,2S,5S,6S,7S,8R,9R,12R)-5-acétoxy-6-(acétoxyméthyl)-2,8-dihydroxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-7,12-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 364.9±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 139.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 984.56
ACD/KOC (pH 5.5): 4832.39
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 984.55
ACD/KOC (pH 7.4): 4832.33
Polar Surface Area: 181 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 416.1±5.0 cm3

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