ChemSpider 2D Image | (1R,4aS,7Z,9R,11aR)-4-[(2R)-1,2-Diacetoxy-4-methyl-3-penten-1-yl]-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1,9-diyl diacetate | C28H38O9

(1R,4aS,7Z,9R,11aR)-4-[(2R)-1,2-Diacetoxy-4-methyl-3-penten-1-yl]-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1,9-diyl diacetate

  • Molecular FormulaC28H38O9
  • Average mass518.596 Da
  • Monoisotopic mass518.251587 Da
  • ChemSpider ID4947571

  • 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

(1R,4aS,7Z,9R,11aR)-4-[(2R)-1,2-Diacetoxy-4-methyl-3-penten-1-yl]-7-methyl-11-methylen-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1,9-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,4aS,7Z,9R,11aR)-4-[(2R)-1,2-Diacetoxy-4-methyl-3-penten-1-yl]-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-1,9-diyl diacetate [ACD/IUPAC Name]
Cyclonona[c]pyran-1,9-diol, 4-[(2R)-1,2-bis(acetyloxy)-4-methyl-3-penten-1-yl]-1,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylene-, diacetate, (1R,4aS,7Z,9R,11aR)- [ACD/Index Name]
Diacétate de (1R,4aS,7Z,9R,11aR)-4-[(2R)-1,2-diacétoxy-4-méthyl-3-pentén-1-yl]-7-méthyl-11-méthylène-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyrane-1,9-diyle [French] [ACD/IUPAC Name]
64504-52-5 [RN]
Cyclonona(c)pyran-1,9-diol, 4-(1,2-bis(acetyloxy)-4-methyl-3-pentenyl)-1,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylene-, diacetate, (1R-(1R*,4(1R*,2R*),4aS*,7E,9R*,11aR*))-
CYCLONONA[C]PYRAN-1,9-DIOL,4-[(1R,2R)-1,2-BIS(ACETYLOXY)-4-METHYL-3-PENTENYL]-1,4A,5,6,9,10,11,11A-OCTAHYDRO-7-METHYL-11-METHYLENE-,DIACETATE, (1R,4AS,7E,9R,11AR)- (9CI)
xenicin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 243.9±30.2 °C
Index of Refraction: 1.520
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.01
ACD/KOC (pH 5.5): 5587.65
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1206.01
ACD/KOC (pH 7.4): 5587.65
Polar Surface Area: 114 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 445.1±5.0 cm3

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