ChemSpider 2D Image | (5R,5aR,8aS,9S)-9-(4-Decyl-1H-1,2,3-triazol-1-yl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C33H41N3O7

(5R,5aR,8aS,9S)-9-(4-Decyl-1H-1,2,3-triazol-1-yl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

  • Molecular FormulaC33H41N3O7
  • Average mass591.695 Da
  • Monoisotopic mass591.294434 Da
  • ChemSpider ID26398504

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,5aR,8aS,9S)-9-(4-Decyl-1H-1,2,3-triazol-1-yl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-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,8aS,9S)-9-(4-Decyl-1H-1,2,3-triazol-1-yl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one [ACD/IUPAC Name]
(5R,5aR,8aS,9S)-9-(4-Décyl-1H-1,2,3-triazol-1-yl)-5-(4-hydroxy-3,5-diméthoxyphényl)-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, 9-(4-decyl-1H-1,2,3-triazol-1-yl)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aS,9S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 406.6±35.7 °C
Index of Refraction: 1.642
Molar Refractivity: 157.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39437.78
ACD/KOC (pH 5.5): 67815.48
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39327.04
ACD/KOC (pH 7.4): 67625.06
Polar Surface Area: 114 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 436.3±7.0 cm3

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