ChemSpider 2D Image | (5R,5aR,8aR,9S)-9-[(R)-3-Cyclohexen-1-yl(hydroxy)methyl]-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C29H32O9

(5R,5aR,8aR,9S)-9-[(R)-3-Cyclohexen-1-yl(hydroxy)methyl]-9-hydroxy-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 FormulaC29H32O9
  • Average mass524.559 Da
  • Monoisotopic mass524.204651 Da
  • ChemSpider ID13170093

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5R,5aR,8aR,9S)-9-[(R)-3-Cyclohexen-1-yl(hydroxy)methyl]-9-hydroxy-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-[(R)-3-Cyclohexen-1-yl(hydroxy)methyl]-9-hydroxy-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-[(R)-3-Cyclohexén-1-yl(hydroxy)méthyl]-9-hydroxy-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, 9-[(R)-3-cyclohexen-1-ylhydroxymethyl]-5,8,8a,9-tetrahydro-9-hydroxy-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: 696.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 229.9±25.0 °C
Index of Refraction: 1.613
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.85
ACD/KOC (pH 5.5): 1219.70
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.85
ACD/KOC (pH 7.4): 1219.69
Polar Surface Area: 113 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 389.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement