ChemSpider 2D Image | (3aR,5aR,6S,9R,10aR)-8-Formyl-1-isopropyl-9-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-6-yl beta-D-xylopyranoside | C26H40O7

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

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID78438853

  • 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-1-isopropyl-9-methoxy-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-1-isopropyl-9-methoxy-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-methoxy-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-1-isopropyl-9-méthoxy-3a,5a-diméthyl-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-6-yle [French] [ACD/IUPAC Name]
Erinacine U

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 197.7±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.12
ACD/KOC (pH 5.5): 3329.62
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.11
ACD/KOC (pH 7.4): 3329.60
Polar Surface Area: 105 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 378.5±5.0 cm3

Click to predict properties on the Chemicalize site


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