ChemSpider 2D Image | (3aR,5aR,6S,9R,10aR)-8-Formyl-9-hydroxy-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6-yl beta-D-xylopyranoside | C25H38O7

(3aR,5aR,6S,9R,10aR)-8-Formyl-9-hydroxy-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6-yl β-D-xylopyranoside

  • Molecular FormulaC25H38O7
  • Average mass450.565 Da
  • Monoisotopic mass450.261749 Da
  • ChemSpider ID78438854

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3aR,5aR,6S,9R,10aR)-8-Formyl-9-hydroxy-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6-yl β-D-xylopyranoside [ACD/IUPAC Name]
(3aR,5aR,6S,9R,10aR)-8-Formyl-9-hydroxy-1-isopropyl-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6-yl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,9,10,10a-decahydro-9-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-6-(β-D-xylopyranosyloxy)-, (3aR,5aR,6S,9R,10aR)- [ACD/Index Name]
β-D-Xylopyranoside de (3aR,5aR,6S,9R,10aR)-8-formyl-9-hydroxy-1-isopropyl-3a,5a-diméthyl-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-6-yle [French] [ACD/IUPAC Name]
Erinacine T

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 207.2±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 118.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.91
ACD/KOC (pH 5.5): 2043.93
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.91
ACD/KOC (pH 7.4): 2043.92
Polar Surface Area: 116 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 353.6±5.0 cm3

Click to predict properties on the Chemicalize site


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