ChemSpider 2D Image | (6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-methyl-3-butenoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C30H36O14

(6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-methyl-3-butenoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC30H36O14
  • Average mass620.598 Da
  • Monoisotopic mass620.210510 Da
  • ChemSpider ID23209551

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-methylbut-3-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)
(6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-4,7-dihydroxy-6-[(3-methyl-3-butenoyl)oxy]-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-6-[(3-methyl-3-butenoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-4,7-dihydroxy-6-[(3-méthyl-3-butenoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(3-methyl-but-3-enoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 819.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 262.0±27.8 °C
Index of Refraction: 1.601
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 8.13
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 432.0±5.0 cm3

Click to predict properties on the Chemicalize site


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