ChemSpider 2D Image | (1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraac etate | C28H40O12

(1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraac etate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID9040010

  • 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

(1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl tetraac etate [ACD/IUPAC Name]
(1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R,13aS)-11,13a-Dihydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6,8,9,13-tetrayl-tetraac etat [German] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 6,8,9,13-tetrakis(acetyloxy)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-11,13a-dihydroxy-1,5,8a,12-tetramethyl-, (1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R, 13aS)- [ACD/Index Name]
Tetraacétate de (1R,3aS,4Z,6R,8S,8aR,9S,11S,12R,12aS,13R,13aS)-11,13a-dihydroxy-1,5,8a,12-tétraméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furane-6,8,9,1 3-tétrayle [French] [ACD/IUPAC 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: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 194.4±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 140.96
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.06
ACD/KOC (pH 7.4): 140.95
Polar Surface Area: 172 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 438.6±5.0 cm3

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