ChemSpider 2D Image | (3S,4aS,7S)-3-Hydroxy-4,4,7,7a-tetramethyl-11-[(2S,4E)-3-oxo-4-hexen-2-yl]-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene-9,12-dione | C27H36O5

(3S,4aS,7S)-3-Hydroxy-4,4,7,7a-tetramethyl-11-[(2S,4E)-3-oxo-4-hexen-2-yl]-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene-9,12-dione

  • Molecular FormulaC27H36O5
  • Average mass440.572 Da
  • Monoisotopic mass440.256287 Da
  • ChemSpider ID58816478

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3S,4aS,7S)-3-Hydroxy-4,4,7,7a-tetramethyl-11-[(2S,4E)-3-oxo-4-hexen-2-yl]-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthen-9,12-dion [German] [ACD/IUPAC Name]
(3S,4aS,7S)-3-Hydroxy-4,4,7,7a-tetramethyl-11-[(2S,4E)-3-oxo-4-hexen-2-yl]-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene-9,12-dione [ACD/IUPAC Name]
(3S,4aS,7S)-3-Hydroxy-4,4,7,7a-tétraméthyl-11-[(2S,4E)-3-oxo-4-hexén-2-yl]-1,2,3,4,4a,5,6,7,7a,8-décahydrobenzo[d]xanthène-9,12-dione [French] [ACD/IUPAC Name]
Benzo[d]xanthene-9,12-dione, 1,2,3,4,4a,5,6,7,7a,8-decahydro-3-hydroxy-4,4,7,7a-tetramethyl-11-[(1S,3E)-1-methyl-2-oxo-3-penten-1-yl]-, (3S,4aS,7S)- [ACD/Index Name]
(6S,8AS,10S,12BR)-10-HYDROXY-6,9,9,12B-TETRAMETHYL-2-[(2S,4E)-3-OXOHEX-4-EN-2-YL]-1,4,5,6,7,8,8A,9,10,11,12,12B-DODECAHYDRO-OXATETRAPHENE-1,4-DIONE
(6S,8AS,10S,12BR)-10-HYDROXY-6,9,9,12B-TETRAMETHYL-2-[(2S,4E)-3-OXOHEX-4-EN-2-YL]-5,6,7,8,8A,10,11,12-OCTAHYDRO-OXATETRAPHENE-1,4-DIONE
116076-62-1 [RN]
BENZO[D]XANTHENE-9,12-DIONE,1,2,3,4,4A,5,6,7,7A,8-DECAHYDRO-3-HYDROXY-4,4,7,7A-TETRAMETHYL-11-[(1S,3E)-1-METHYL-2-OXO-3-PENTENYL]-,(3S,4AS,7S,7AR,13AS)- (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 182.8±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6113.30
ACD/KOC (pH 5.5): 17856.99
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6113.30
ACD/KOC (pH 7.4): 17856.99
Polar Surface Area: 81 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 372.8±5.0 cm3

Click to predict properties on the Chemicalize site


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