ChemSpider 2D Image | schisantherin D | C29H28O9

schisantherin D

  • Molecular FormulaC29H28O9
  • Average mass520.527 Da
  • Monoisotopic mass520.173340 Da
  • ChemSpider ID143139

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6S,7S)-6-Hydroxy-13,14-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate [ACD/IUPAC Name]
(5S,6S,7S)-6-Hydroxy-13,14-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl-benzoat [German] [ACD/IUPAC Name]
1,3-Benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, 5-benzoate, (5S,6S,7S)- [ACD/Index Name]
64917-82-4 [RN]
Benzoate de (5S,6S,7S)-6-hydroxy-13,14-diméthoxy-6,7-diméthyl-5,6,7,8-tétrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yle [French] [ACD/IUPAC Name]
schisantherin D
Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475880/

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

9DKR8Q4EZC [DBID]
UNII:9DKR8Q4EZC [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.7±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: 223.7±25.0 °C
Index of Refraction: 1.657
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4376.97
ACD/KOC (pH 5.5): 14058.71
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4376.97
ACD/KOC (pH 7.4): 14058.71
Polar Surface Area: 102 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 366.3±5.0 cm3

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