ChemSpider 2D Image | (7bR,8R,9S,10R,11aS)-4-Butyryl-7b,8-dihydroxy-9-methoxy-2,10-dimethyl-7b,9,10,11a-tetrahydro-8H-pyrano[4'',3'',2'':3',4']azuleno[6',5':4,5]furo[2,3-b]pyran-5,7-dione | C24H24O9

(7bR,8R,9S,10R,11aS)-4-Butyryl-7b,8-dihydroxy-9-methoxy-2,10-dimethyl-7b,9,10,11a-tetrahydro-8H-pyrano[4'',3'',2'':3',4']azuleno[6',5':4,5]furo[2,3-b]pyran-5,7-dione

  • Molecular FormulaC24H24O9
  • Average mass456.442 Da
  • Monoisotopic mass456.142029 Da
  • ChemSpider ID78440638

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7bR,8R,9S,10R,11aS)-4-Butyryl-7b,8-dihydroxy-9-methoxy-2,10-dimethyl-7b,9,10,11a-tetrahydro-8H-pyrano[4'',3'',2'':3',4']azuleno[6',5':4,5]furo[2,3-b]pyran-5,7-dion [German] [ACD/IUPAC Name]
(7bR,8R,9S,10R,11aS)-4-Butyryl-7b,8-dihydroxy-9-methoxy-2,10-dimethyl-7b,9,10,11a-tetrahydro-8H-pyrano[4'',3'',2'':3',4']azuleno[6',5':4,5]furo[2,3-b]pyran-5,7-dione [ACD/IUPAC Name]
(7bR,8R,9S,10R,11aS)-4-Butyryl-7b,8-dihydroxy-9-méthoxy-2,10-diméthyl-7b,9,10,11a-tétrahydro-8H-pyrano[4'',3'',2'':3',4']azuléno[6',5':4,5]furo[2,3-b]pyrane-5,7-dione [French] [ACD/IUPAC Name]
8H-Pyrano[4'',3'',2'':3',4']azuleno[6',5':4,5]furo[2,3-b]pyran-5,7-dione, 7b,9,10,11a-tetrahydro-7b,8-dihydroxy-9-methoxy-2,10-dimethyl-4-(1-oxobutyl)-, (7bR,8R,9S,10R,11aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4522349/
Isatropolone A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 699.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 242.8±25.0 °C
Index of Refraction: 1.645
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.33
ACD/KOC (pH 5.5): 172.15
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 171.54
Polar Surface Area: 129 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 306.0±5.0 cm3

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