ChemSpider 2D Image | (2aS,4R,4aR,6S,7aS,7bS)-2a,6-Dihydroxyoctahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl 4-hydroxybenzoate | C16H18O7

(2aS,4R,4aR,6S,7aS,7bS)-2a,6-Dihydroxyoctahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl 4-hydroxybenzoate

  • Molecular FormulaC16H18O7
  • Average mass322.310 Da
  • Monoisotopic mass322.105255 Da
  • ChemSpider ID28425491
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2aS,4R,4aR,6S,7aS,7bS)-2a,6-Dihydroxyoctahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(2aS,4R,4aR,6S,7aS,7bS)-2a,6-Dihydroxyoctahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (2aS,4R,4aR,6S,7aS,7bS)-2a,6-dihydroxyoctahydro-2H-1,7-dioxacyclopenta[cd]indén-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (2aS,4R,4aR,6S,7aS,7bS)-octahydro-2a,6-dihydroxy-2H-1,7-dioxacyclopent[cd]inden-4-yl ester [ACD/Index Name]
10.1021/jm301398y
1390-72-3 [RN]
CATALPIN

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

Density: 1.5±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 212.8±23.6 °C
Index of Refraction: 1.658
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.41
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.52
ACD/KOC (pH 7.4): 64.13
Polar Surface Area: 105 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 208.5±5.0 cm3

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