ChemSpider 2D Image | (5R,5aR,8aR,9S)-9-Hydroxy-9-[(2R)-2-hydroxy-3-methyl-2-butanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C27H32O9

(5R,5aR,8aR,9S)-9-Hydroxy-9-[(2R)-2-hydroxy-3-methyl-2-butanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID13169373

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5R,5aR,8aR,9S)-9-Hydroxy-9-[(2R)-2-hydroxy-3-methyl-2-butanyl]-5-(3,4,5-trimethoxyphenyl)-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,9S)-9-Hydroxy-9-[(2R)-2-hydroxy-3-methyl-2-butanyl]-5-(3,4,5-trimethoxyphenyl)-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,9S)-9-Hydroxy-9-[(2R)-2-hydroxy-3-méthyl-2-butanyl]-5-(3,4,5-triméthoxyphényl)-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, 5,8,8a,9-tetrahydro-9-hydroxy-9-[(1R)-1-hydroxy-1,2-dimethylpropyl]-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,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: 658.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 218.0±25.0 °C
Index of Refraction: 1.589
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.08
ACD/KOC (pH 5.5): 865.51
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.08
ACD/KOC (pH 7.4): 865.51
Polar Surface Area: 113 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 381.5±3.0 cm3

Click to predict properties on the Chemicalize site


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