ChemSpider 2D Image | (6aS,7aS,9S,11aR,11bS)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7a-methoxy-6a,9-dimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione | C26H31ClO6

(6aS,7aS,9S,11aR,11bS)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7a-methoxy-6a,9-dimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione

  • Molecular FormulaC26H31ClO6
  • Average mass474.974 Da
  • Monoisotopic mass474.180908 Da
  • ChemSpider ID78442878

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(6aS,7aS,9S,11aR,11bS)-5-Chlor-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7a-methoxy-6a,9-dimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromen-6,11-dion [German] [ACD/IUPAC Name]
(6aS,7aS,9S,11aR,11bS)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7a-methoxy-6a,9-dimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione [ACD/IUPAC Name]
(6aS,7aS,9S,11aR,11bS)-5-Chloro-3-[(1E,3E)-3,5-diméthyl-1,3-heptadién-1-yl]-7a-méthoxy-6a,9-diméthyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromène-6,11-dione [French] [ACD/IUPAC Name]
6H,11H-Pyrano[3',4':4,5]furo[2,3-h]-2-benzopyran-6,11-dione, 5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-6a,7a,8,9,11a,11b-hexahydro-7a-methoxy-6a,9-dimethyl-, (6aS,7aS,9S,11aR,11bS)- [ACD/Index Name]
RP-1551-M1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 198.8±30.5 °C
Index of Refraction: 1.574
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.51
ACD/KOC (pH 5.5): 3496.59
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.51
ACD/KOC (pH 7.4): 3496.59
Polar Surface Area: 71 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 377.8±5.0 cm3

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