Found 1 result

Search term: 28288361 (Found by CSID)
ChemSpider 2D Image | Methyl [(1S,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate | C17H18O8

Methyl [(1S,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate

  • Molecular FormulaC17H18O8
  • Average mass350.320 Da
  • Monoisotopic mass350.100159 Da
  • ChemSpider ID28288361

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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[(1S,3R,4aS,10aR)-4a,9,10a-Trihydroxy-1-méthyl-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-3-acetic acid, 3,4,4a,5,10,10a-hexahydro-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-, methyl ester, (1S,3R,4aS,10aR)- [ACD/Index Name]
Methyl [(1S,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetat [German] [ACD/IUPAC Name]
2754a

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

Density: 1.5±0.1 g/cm3
Boiling Point: 594.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 219.0±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 89.10
ACD/KOC (pH 5.5): 846.96
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 13.14
ACD/KOC (pH 7.4): 124.92
Polar Surface Area: 130 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 231.7±3.0 cm3

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