ChemSpider 2D Image | 3-epi-caryoptin | C26H36O9

3-epi-caryoptin

  • Molecular FormulaC26H36O9
  • Average mass492.559 Da
  • Monoisotopic mass492.235931 Da
  • ChemSpider ID31147583

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate [ACD/IUPAC Name]
(1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl-diacetat [German] [ACD/IUPAC Name]
3-epi-caryoptin
53060-58-5 [RN]
Diacétate de (1R,2S,4aR,5S,6R,8S,8aR)-8a-(acétoxyméthyl)-5,6-diméthyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyle [French] [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),2'-oxirane]-2,8-diol, 8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-, diacetate, (1R,2S,4aR,5S,6R,8S,8aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 239.8±30.2 °C
Index of Refraction: 1.549
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.41
ACD/KOC (pH 5.5): 534.31
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.41
ACD/KOC (pH 7.4): 534.31
Polar Surface Area: 110 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 386.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement