ChemSpider 2D Image | (6R,7R,8R)-8-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-4-carboxylic acid | C24H28O9

(6R,7R,8R)-8-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-4-carboxylic acid

  • Molecular FormulaC24H28O9
  • Average mass460.474 Da
  • Monoisotopic mass460.173340 Da
  • ChemSpider ID29784795

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(6R,7R,8R)-8-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-4-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R,8R)-8-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide (6R,7R,8R)-8-hydroxy-1,2,3,13-tétraméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-4-carboxylique [French] [ACD/IUPAC Name]
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-4-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7R,8R)- [ACD/Index Name]
neglignan A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 214.0±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 79.78
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 113 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 358.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement