ChemSpider 2D Image | (1aR,2R,5S,5aR,6aS,9aR,9bS)-9a-Hydroxy-5,5a-dimethyl-7-methylenedecahydro-2H-oxireno[1,8a]naphtho[2,3-b]furan-2-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate | C26H42O7

(1aR,2R,5S,5aR,6aS,9aR,9bS)-9a-Hydroxy-5,5a-dimethyl-7-methylenedecahydro-2H-oxireno[1,8a]naphtho[2,3-b]furan-2-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

  • Molecular FormulaC26H42O7
  • Average mass466.608 Da
  • Monoisotopic mass466.293060 Da
  • ChemSpider ID24672942
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

(1aR,2R,5S,5aR,6aS,9aR,9bS)-9a-Hydroxy-5,5a-dimethyl-7-methylendecahydro-2H-oxireno[1,8a]naphtho[2,3-b]furan-2-yl-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoat [German] [ACD/IUPAC Name]
(1aR,2R,5S,5aR,6aS,9aR,9bS)-9a-Hydroxy-5,5a-dimethyl-7-methylenedecahydro-2H-oxireno[1,8a]naphtho[2,3-b]furan-2-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate [ACD/IUPAC Name]
2-Hydroxy-2-(hydroxyméthyl)-4,6-diméthyloctanoate de (1aR,2R,5S,5aR,6aS,9aR,9bS)-9a-hydroxy-5,5a-diméthyl-7-méthylènedécahydro-2H-oxiréno[1,8a]naphto[2,3-b]furan-2-yle [French] [ACD/IUPAC Name]
Octanoic acid, 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-, (1aR,2R,5S,5aR,6aS,9aR,9bS)-decahydro-9a-hydroxy-5,5a-dimethyl-7-methylene-2H-oxireno[1,8a]naphtho[2,3-b]furan-2-yl ester [ACD/Index Name]
cryptosphaerolide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 193.2±23.6 °C
Index of Refraction: 1.552
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.01
ACD/KOC (pH 5.5): 1599.04
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.99
ACD/KOC (pH 7.4): 1598.93
Polar Surface Area: 109 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 386.8±5.0 cm3

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