ChemSpider 2D Image | (1aR,3R,3aR,4R,5R,6R,7aS)-5-Acetoxy-4-(isobutyryloxy)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxirene-3-carboxylic acid | C30H40O10

(1aR,3R,3aR,4R,5R,6R,7aS)-5-Acetoxy-4-(isobutyryloxy)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxirene-3-carboxylic acid

  • Molecular FormulaC30H40O10
  • Average mass560.633 Da
  • Monoisotopic mass560.262146 Da
  • ChemSpider ID30825517

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,3R,3aR,4R,5R,6R,7aS)-5-Acetoxy-4-(isobutyryloxy)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxirene-3-carboxylic acid [ACD/IUPAC Name]
(1aR,3R,3aR,4R,5R,6R,7aS)-5-Acetoxy-4-(isobutyryloxy)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]-3a-methyl-7-methylenoctahydroindeno[1,7a-b]oxiren-3-carbonsäure [German] [ACD/IUPAC Name]
Acide (1aR,3R,3aR,4R,5R,6R,7aS)-5-acétoxy-4-(isobutyryloxy)-6-[(1S,6R)-6-(2-méthoxy-2-oxoéthyl)-1,5,5-triméthyl-4-oxo-2-cyclohexén-1-yl]-3a-méthyl-7-méthylèneoctahydroindéno[1,7a-b]oxirène-3-carboxyli que [French] [ACD/IUPAC Name]
Indeno[1,7a-b]oxirene-3-carboxylic acid, 5-(acetyloxy)octahydro-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxo-2-cyclohexen-1-yl]-3a-methyl-7-methylene-4-(2-methyl-1-oxopropoxy)-, (1aR,3R,3 aR,4R,5R,6R,7aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 200.6±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 31.46
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 443.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement