ChemSpider 2D Image | briaexcavatin J | C28H38O13

briaexcavatin J

  • Molecular FormulaC28H38O13
  • Average mass582.594 Da
  • Monoisotopic mass582.231262 Da
  • ChemSpider ID27023253

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,4S,4aR,5S,7R,8Z,9aS,12aS,13S,13aS)-8-(Acetoxymethyl)-2,7-dihydroxy-1,4a,11a-trimethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,13-triy l triacetate [ACD/IUPAC Name]
(1R,2S,4S,4aR,5S,7R,8Z,9aS,12aS,13S,13aS)-8-(Acetoxymethyl)-2,7-dihydroxy-1,4a,11a-trimethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,13-triy l-triacetat [German] [ACD/IUPAC Name]
1H-Benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-11(11aH)-one, 4,5,13-tris(acetyloxy)-8-[(acetyloxy)methyl]-2,3,4,4a,5,6,7,9a,13,13a-decahydro-2,7-dihydroxy-1,4a,11a-trimethyl-, (1R,2S,4S,4aR,5S,7R,8Z,9aS, 12aS,13S,13aS)- [ACD/Index Name]
briaexcavatin J
Triacétate de (1R,2S,4S,4aR,5S,7R,8Z,9aS,12aS,13S,13aS)-8-(acétoxyméthyl)-2,7-dihydroxy-1,4a,11a-triméthyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodécahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]fur ane-4,5,13-triyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±6.0 kJ/mol
Flash Point: 214.6±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.98
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.98
Polar Surface Area: 184 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 425.5±5.0 cm3

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