ChemSpider 2D Image | (2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-Triacetoxy-9-hydroxy-4,6b,10,11a-tetramethyl-1-oxo-1,5,6,6a,6b,7,8,9,10,10a,10b,11a-dodecahydro-2aH-benzo[3',4']cyclobuta[1',2':3,4]cycloocta [1,2-b]oxireno[c]furan-6-yl butanoate | C30H40O12

(2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-Triacetoxy-9-hydroxy-4,6b,10,11a-tetramethyl-1-oxo-1,5,6,6a,6b,7,8,9,10,10a,10b,11a-dodecahydro-2aH-benzo[3',4']cyclobuta[1',2':3,4]cycloocta [1,2-b]oxireno[c]furan-6-yl butanoate

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID24712954

  • 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

(2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-Triacetoxy-9-hydroxy-4,6b,10,11a-tetramethyl-1-oxo-1,5,6,6a,6b,7,8,9,10,10a,10b,11a-dodecahydro-2aH-benzo[3',4']cyclobuta[1',2':3,4]cycloocta [1,2-b]oxireno[c]furan-6-yl butanoate [ACD/IUPAC Name]
(2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-Triacetoxy-9-hydroxy-4,6b,10,11a-tetramethyl-1-oxo-1,5,6,6a,6b,7,8,9,10,10a,10b,11a-dodecahydro-2aH-benzo[3',4']cyclobuta[1',2':3,4]cycloocta [1,2-b]oxireno[c]furan-6-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-triacétoxy-9-hydroxy-4,6b,10,11a-tétraméthyl-1-oxo-1,5,6,6a,6b,7,8,9,10,10a,10b,11a-dodécahydro-2aH-benzo[3',4']cyclobuta[1',2': 3,4]cycloocta[1,2-b]oxiréno[c]furan-6-yle [French] [ACD/IUPAC Name]
Butanoic acid, (2aS,3Z,6S,6aS,6bR,7S,9S,10R,10aS,10bS,10cS,11aS)-6a,7,10b-tris(acetyloxy)-1,2a,5,6a,6b,7,8,9,10,10a,10b,11a-dodecahydro-9-hydroxy-4,6b,10,11a-tetramethyl-1-oxo-6H-benzo[3',4']cyclobuta [1',2':3,4]cyclooct[1,2-b]oxireno[c]furan-6-yl ester [ACD/Index Name]
excavatolide B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506370/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 196.4±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.10
ACD/KOC (pH 5.5): 865.62
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.10
ACD/KOC (pH 7.4): 865.62
Polar Surface Area: 164 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 441.2±5.0 cm3

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