ChemSpider 2D Image | Methyl (1S,2Z,6aS,11bR,11cS)-2-[hydroxy(methoxy)methylene]-5,6,8,9-tetrakis(methoxymethoxy)-4-oxo-1,2,4,6a,11b,11c-hexahydrobenzo[kl]xanthene-1-carboxylate | C28H34O14

Methyl (1S,2Z,6aS,11bR,11cS)-2-[hydroxy(methoxy)methylene]-5,6,8,9-tetrakis(methoxymethoxy)-4-oxo-1,2,4,6a,11b,11c-hexahydrobenzo[kl]xanthene-1-carboxylate

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID8569124
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,2Z,6aS,11bR,11cS)-2-[Hydroxy(méthoxy)méthylène]-5,6,8,9-tétrakis(méthoxyméthoxy)-4-oxo-1,2,4,6a,11b,11c-hexahydrobenzo[kl]xanthène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[kl]xanthene-1-carboxylic acid, 1,2,4,6a,11b,11c-hexahydro-2-(hydroxymethoxymethylene)-5,6,8,9-tetrakis(methoxymethoxy)-4-oxo-, methyl ester, (1S,2Z,6aS,11bR,11cS)- [ACD/Index Name]
Methyl (1S,2Z,6aS,11bR,11cS)-2-[hydroxy(methoxy)methylene]-5,6,8,9-tetrakis(methoxymethoxy)-4-oxo-1,2,4,6a,11b,11c-hexahydrobenzo[kl]xanthene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2Z,6aS,11bR,11cS)-2-[hydroxy(methoxy)methylen]-5,6,8,9-tetrakis(methoxymethoxy)-4-oxo-1,2,4,6a,11b,11c-hexahydrobenzo[kl]xanthen-1-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 726.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 234.1±26.4 °C
Index of Refraction: 1.575
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.77
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 429.4±5.0 cm3

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