ChemSpider 2D Image | Schisantherin B | C28H34O9

Schisantherin B

  • Molecular FormulaC28H34O9
  • Average mass514.564 Da
  • Monoisotopic mass514.220276 Da
  • ChemSpider ID28537044

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (5S,6S,7S,8Z,13aS)-6-hydroxy-1,2,3,13-tétraméthoxy-6,7-diméthyl-5,6,7,13a-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]
(5S,6S,7S,8Z,13aS)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,13a-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]
(5S,6S,7S,8Z,13aS)-6-Hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,13a-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-, (5S,6S,7S,8Z,13aS)-5,6,7,13a-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]
58546-55-7 [RN]
Schisantherin B
(5S,6S,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,
(Z)-(5S,6S,7S,13aS,Z)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,13a-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl 2-methylbut-2-enoate
[58546-55-7] [RN]
2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 675.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 220.3±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.92
ACD/KOC (pH 5.5): 1510.36
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.92
ACD/KOC (pH 7.4): 1510.36
Polar Surface Area: 102 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 401.5±5.0 cm3

Click to predict properties on the Chemicalize site


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