ChemSpider 2D Image | 3-Methyl 4,5-bis(2-methyl-2-propanyl) (1S,3S,4S,5R,6R,7R)-7-acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2. 1]octane-3,4,5-tricarboxylate | C46H66O15

3-Methyl 4,5-bis(2-methyl-2-propanyl) (1S,3S,4S,5R,6R,7R)-7-acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2. 1]octane-3,4,5-tricarboxylate

  • Molecular FormulaC46H66O15
  • Average mass859.007 Da
  • Monoisotopic mass858.440186 Da
  • ChemSpider ID8923479

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3S,4S,5R,6R,7R)-7-Acétoxy-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-6-{[(2E,4S,6S)-4,6-diméthyl-2-octenoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate de 3-mét hyle et de 4,5-bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3-Methyl 4,5-bis(2-methyl-2-propanyl) (1S,3S,4S,5R,6R,7R)-7-acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2. 1]octane-3,4,5-tricarboxylate [ACD/IUPAC Name]
3-Methyl-4,5-bis(2-methyl-2-propanyl)-(1S,3S,4S,5R,6R,7R)-7-acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylen-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4-hydroxy-2,8-dioxabicyclo[3.2.1 ]octan-3,4,5-tricarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 804.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±0.0 kJ/mol
Flash Point: 221.3±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 223.4±0.0 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 15.82
ACD/LogD (pH 5.5): 15.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 196 Å2
Polarizability: 88.6±0.0 10-24cm3
Surface Tension: 48.4±0.0 dyne/cm
Molar Volume: 719.8±0.0 cm3

Click to predict properties on the Chemicalize site


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