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 (2Z)-2-methyl-2-butenoate | C28H34O9

(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 (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC28H34O9
  • Average mass514.564 Da
  • Monoisotopic mass514.220276 Da
  • ChemSpider ID23339095
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2Z)-2-Méthyl-2-buténoate 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]
(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 (2Z)-2-methyl-2-butenoate [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-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (5R,6R,7S)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl ester, (2Z)- [ACD/Index 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 (2Z)-2-methylbut-2-enoate
58546-55-7 [RN]
64938-51-8 [RN]
angeloylgomisin P
schisantherin C
schizandrol B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 206.5±25.0 °C
Index of Refraction: 1.589
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2369.71
ACD/KOC (pH 5.5): 9061.55
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2369.71
ACD/KOC (pH 7.4): 9061.55
Polar Surface Area: 102 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 400.3±5.0 cm3

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