ChemSpider 2D Image | (5R,6R,7S)-6-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-5-yl benzoate | C30H32O9

(5R,6R,7S)-6-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-5-yl benzoate

  • Molecular FormulaC30H32O9
  • Average mass536.570 Da
  • Monoisotopic mass536.204651 Da
  • ChemSpider ID143339

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,6R,7S)-6-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-5-yl benzoate [ACD/IUPAC Name]
(5R,6R,7S)-6-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-5-yl-benzoat [German] [ACD/IUPAC Name]
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5R,6R,7S)- [ACD/Index Name]
Benzoate de (5R,6R,7S)-6-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]dioxol-5-yle [French] [ACD/IUPAC Name]
58546-56-8 [RN]
82042-38-4 [RN]
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, 5-benzoate, stereoisomer
Schizandrer A
Schizandrol A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 218.9±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2755.68
ACD/KOC (pH 5.5): 10095.13
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2755.68
ACD/KOC (pH 7.4): 10095.13
Polar Surface Area: 102 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 401.1±5.0 cm3

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