ChemSpider 2D Image | (1R,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-Diacetoxy-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]f uran-2-yl butanoate | C28H40O12

(1R,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-Diacetoxy-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]f uran-2-yl butanoate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID29214598

  • 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,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-Diacetoxy-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]f uran-2-yl butanoate [ACD/IUPAC Name]
(1R,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-Diacetoxy-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodecahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]f uran-2-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (1R,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-diacétoxy-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tétraméthyl-11-oxo-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodécahydro-1H-benzo[4,5]cyclodéca[1,2- b]oxiréno[c]furan-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,2S,4S,4aS,5S,7Z,9S,9aS,11aR,12aR,13S,13aS)-4,5-bis(acetyloxy)-2,3,4,4a,5,6,9,9a,11,11a,13,13a-dodecahydro-9-hydroperoxy-13-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-1H-benzo[4,5]cyclode c[1,2-b]oxireno[c]furan-2-yl ester [ACD/Index Name]
briarenolide F

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 215.3±25.0 °C
Index of Refraction: 1.552
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.46
ACD/KOC (pH 5.5): 1445.91
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.24
ACD/KOC (pH 7.4): 1444.18
Polar Surface Area: 167 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 428.8±5.0 cm3

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