ChemSpider 2D Image | (5R,5aR,8aR,9R)-5-(1,3-Benzodioxol-5-yl)-9-hydroxy-10-methoxy-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C21H18O8

(5R,5aR,8aR,9R)-5-(1,3-Benzodioxol-5-yl)-9-hydroxy-10-methoxy-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

  • Molecular FormulaC21H18O8
  • Average mass398.363 Da
  • Monoisotopic mass398.100159 Da
  • ChemSpider ID28533838
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(5R,5aR,8aR,9R)-5-(1,3-Benzodioxol-5-yl)-9-hydroxy-10-methoxy-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-on [German] [ACD/IUPAC Name]
(5R,5aR,8aR,9R)-5-(1,3-Benzodioxol-5-yl)-9-hydroxy-10-methoxy-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one [ACD/IUPAC Name]
(5R,5aR,8aR,9R)-5-(1,3-Benzodioxol-5-yl)-9-hydroxy-10-méthoxy-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(5aH)-one [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5-(1,3-benzodioxol-5-yl)-5,8,8a,9-tetrahydro-9-hydroxy-10-methoxy-, (5R,5aR,8aR,9R)- [ACD/Index Name]
cleistantoxin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 213.7±23.6 °C
Index of Refraction: 1.652
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 220.49
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.19
ACD/KOC (pH 7.4): 220.49
Polar Surface Area: 93 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 265.6±3.0 cm3

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