ChemSpider 2D Image | Methyl (5S,8R)-5-hydroxy-5-(hydroxymethyl)-8-[(2S)-1-hydroxy-2-propanyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate | C16H26O5

Methyl (5S,8R)-5-hydroxy-5-(hydroxymethyl)-8-[(2S)-1-hydroxy-2-propanyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate

  • Molecular FormulaC16H26O5
  • Average mass298.375 Da
  • Monoisotopic mass298.178009 Da
  • ChemSpider ID78439455

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5S,8R)-5-Hydroxy-5-(hydroxyméthyl)-8-[(2S)-1-hydroxy-2-propanyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-5-hydroxy-5-(hydroxymethyl)-8-[(1S)-2-hydroxy-1-methylethyl]-, methyl ester, (5S,8R)- [ACD/Index Name]
Methyl (5S,8R)-5-hydroxy-5-(hydroxymethyl)-8-[(2S)-1-hydroxy-2-propanyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(5S,8R)-5-hydroxy-5-(hydroxymethyl)-8-[(2S)-1-hydroxy-2-propanyl]-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarboxylat [German] [ACD/IUPAC Name]
7,13,14-trihydroxy-4-cadinen-15-oic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 161.9±22.2 °C
Index of Refraction: 1.533
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.75
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.75
Polar Surface Area: 87 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 250.9±3.0 cm3

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