ChemSpider 2D Image | (5R,5aS,6R,8aS,9S)-6-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5-carboxylic acid | C33H40O10

(5R,5aS,6R,8aS,9S)-6-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5-carboxylic acid

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID8945146

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5R,5aS,6R,8aS,9S)-6-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
(5R,5aS,6R,8aS,9S)-6-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
Acide (5R,5aS,6R,8aS,9S)-6-{[(1R,2S,5R)-2-isopropyl-5-méthylcyclohexyl]oxy}-8-oxo-9-(3,4,5-triméthoxyphényl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxole-5-carboxylique [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-5-carboxylic acid, 5,5a,6,8,8a,9-hexahydro-6-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-8-oxo-9-(3,4,5-trimethoxyphenyl)-, (5R,5aS,6R,8aS,9S)- [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: 723.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 228.5±26.4 °C
Index of Refraction: 1.599
Molar Refractivity: 154.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 46.08
ACD/KOC (pH 5.5): 156.67
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 119 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 451.4±5.0 cm3

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