ChemSpider 2D Image | (5S,6S,7S)-6,13-Dihydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2E)-2-methyl-2-butenoate | C27H32O9

(5S,6S,7S)-6,13-Dihydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID24639708

  • 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

(2E)-2-Méthyl-2-buténoate de (5S,6S,7S)-6,13-dihydroxy-1,2,3-triméthoxy-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]
(5S,6S,7S)-6,13-Dihydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(5S,6S,7S)-6,13-Dihydroxy-1,2,3-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (5S,6S,7S)-5,6,7,8-tetrahydro-6,13-dihydroxy-1,2,3-trimethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl ester, (2E)- [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: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 213.6±25.0 °C
Index of Refraction: 1.609
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 542.87
ACD/KOC (pH 5.5): 3155.16
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 517.28
ACD/KOC (pH 7.4): 3006.45
Polar Surface Area: 113 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 375.5±5.0 cm3

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