ChemSpider 2D Image | (3R,5aS,6S,11aR)-3-Benzyl-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-hydroxy-4-methoxybenzoate | C29H30N2O7S2

(3R,5aS,6S,11aR)-3-Benzyl-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-hydroxy-4-methoxybenzoate

  • Molecular FormulaC29H30N2O7S2
  • Average mass582.688 Da
  • Monoisotopic mass582.149414 Da
  • ChemSpider ID76777811

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5aS,6S,11aR)-3-Benzyl-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
(3R,5aS,6S,11aR)-3-Benzyl-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl-3-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
3-Hydroxy-4-méthoxybenzoate de (3R,5aS,6S,11aR)-3-benzyl-2-méthyl-3,11a-bis(méthylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydrooxépino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-methoxy-, (3R,5aS,6S,11aR)-1,2,3,4,5a,6,11,11a-octahydro-2-methyl-3,11a-bis(methylthio)-1,4-dioxo-3-(phenylmethyl)oxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl ester [ACD/Index Name]
Emestrin I

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

Density: 1.4±0.1 g/cm3
Boiling Point: 843.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.8±3.0 kJ/mol
Flash Point: 464.1±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 154.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.89
ACD/KOC (pH 5.5): 2480.63
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.27
ACD/KOC (pH 7.4): 2425.55
Polar Surface Area: 156 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 403.7±5.0 cm3

Click to predict properties on the Chemicalize site


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