ChemSpider 2D Image | (3aR,5aR,6S,9R,10aR)-8-Formyl-1-isopropyl-3a,5a-dimethyl-6-(beta-D-xylopyranosyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate | C27H40O8

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

  • Molecular FormulaC27H40O8
  • Average mass492.602 Da
  • Monoisotopic mass492.272308 Da
  • ChemSpider ID78436964

  • 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-3a,5a-dimethyl-6-(β-D-xylopyranosyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate [ACD/IUPAC Name]
(3aR,5aR,6S,9R,10aR)-8-Formyl-1-isopropyl-3a,5a-dimethyl-6-(β-D-xylopyranosyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl-acetat [German] [ACD/IUPAC Name]
(3aR,5aR,6S,9R,10aR)-9-(Acetyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(β-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde
291532-17-7 [RN]
Acétate de (3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-diméthyl-6-(β-D-xylopyranosyloxy)-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-9-yle [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 9-(acetyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(β-D-xylopyranosyloxy)-, (3aR,5aR,6S,9R,10aR)- [ACD/Index Name]
Erinacine P

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.4±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: 201.5±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.87
ACD/KOC (pH 5.5): 3381.42
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 597.87
ACD/KOC (pH 7.4): 3381.40
Polar Surface Area: 123 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 391.3±5.0 cm3

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