ChemSpider 2D Image | (1S,4R,5S,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid | C33H46O10

(1S,4R,5S,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

  • Molecular FormulaC33H46O10
  • Average mass602.712 Da
  • Monoisotopic mass602.309082 Da
  • ChemSpider ID8252889

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4R,5S,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-5-carbonsäure [German] [ACD/IUPAC Name]
(1S,4R,5S,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4R,5S,6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-6-{[(2E,4S,6S)-4,6-diméthyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-5-carboxylique (non-preferred na me) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 724.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 223.4±26.4 °C
Index of Refraction: 1.560
Molar Refractivity: 158.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 8.21
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 149 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 491.3±5.0 cm3

Click to predict properties on the Chemicalize site


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