ChemSpider 2D Image | Methyl (1S,2S,5S,7R)-2-{(3R,3aR,4R,7R,7aR)-4-[(R)-acetoxy(3-furyl)methyl]-7a-formyl-4-methyl-2-oxo-3-propionyloctahydro-1-benzofuran-7-yl}-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate | C32H40O11

Methyl (1S,2S,5S,7R)-2-{(3R,3aR,4R,7R,7aR)-4-[(R)-acetoxy(3-furyl)methyl]-7a-formyl-4-methyl-2-oxo-3-propionyloctahydro-1-benzofuran-7-yl}-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID31147560
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,2S,5S,7R)-2-{(3R,3aR,4R,7R,7aR)-4-[(R)-Acétoxy(3-furyl)méthyl]-7a-formyl-4-méthyl-2-oxo-3-propionyloctahydro-1-benzofuran-7-yl}-2,8,8-triméthyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate de mét hyle [French] [ACD/IUPAC Name]
6-Oxabicyclo[3.2.1]octane-7-carboxylic acid, 2-[(3R,3aR,4R,7R,7aR)-4-[(R)-(acetyloxy)-3-furanylmethyl]-7a-formyloctahydro-4-methyl-2-oxo-3-(1-oxopropyl)-7-benzofuranyl]-2,8,8-trimethyl-3-oxo-, methyl ester, (1S,2S,5S,7R)- [ACD/Index Name]
Methyl (1S,2S,5S,7R)-2-{(3R,3aR,4R,7R,7aR)-4-[(R)-acetoxy(3-furyl)methyl]-7a-formyl-4-methyl-2-oxo-3-propionyloctahydro-1-benzofuran-7-yl}-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octane-7-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,5S,7R)-2-{(3R,3aR,4R,7R,7aR)-4-[(R)-acetoxy(3-furyl)methyl]-7a-formyl-4-methyl-2-oxo-3-propionyloctahydro-1-benzofuran-7-yl}-2,8,8-trimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-7-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 689.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 370.9±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.49
ACD/KOC (pH 5.5): 694.40
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.97
ACD/KOC (pH 7.4): 688.92
Polar Surface Area: 152 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 472.7±3.0 cm3

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