ChemSpider 2D Image | (1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-7,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1-(propionyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2- b]furan-6-yl octanoate | C35H52O14

(1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-7,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1-(propionyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2- b]furan-6-yl octanoate

  • Molecular FormulaC35H52O14
  • Average mass696.779 Da
  • Monoisotopic mass696.335693 Da
  • ChemSpider ID29213453

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-7,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1-(propionyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2- b]furan-6-yl octanoate [ACD/IUPAC Name]
(1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-7,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1-(propionyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2- b]furan-6-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-diacétoxy-7,11,12,13a-tétrahydroxy-1,5,8a,12-tétraméthyl-2-oxo-1-(propionyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodécahydrobenzo[4,5]c yclodéca[1,2-b]furan-6-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1S,3aS,4Z,6S,7R,8R,8aS,11R,12S,12aS,13R,13aS)-8,13-bis(acetyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydro-7,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1-(1-oxopropoxy)benz o[4,5]cyclodeca[1,2-b]furan-6-yl ester [ACD/Index Name]
17-acetylviolide K

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 219.1±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 172.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.17
ACD/KOC (pH 5.5): 2157.64
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.71
ACD/KOC (pH 7.4): 2154.53
Polar Surface Area: 212 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 538.1±5.0 cm3

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