ChemSpider 2D Image | (4R,4aS,5R,7R,8S,8aR)-3-[(2R)-2-Butanyl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone | C19H30O5

(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-2-Butanyl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone

  • Molecular FormulaC19H30O5
  • Average mass338.439 Da
  • Monoisotopic mass338.209320 Da
  • ChemSpider ID23310887

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-2-Butanyl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-diméthyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-2-Butanyl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone [ACD/IUPAC Name]
(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-2-Butanyl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
(4R,4aS,5R,7R,8S,8aR)-3-[(2R)-butan-2-yl]-7,8-dihydroxy-4-(3-hydroxypropanoyl)-4,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one
1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7,8-dihydroxy-4-(3-hydroxy-1-oxopropyl)-4,5-dimethyl-3-[(1R)-1-methylpropyl]-, (4R,4aS,5R,7R,8S,8aR)- [ACD/Index Name]
eujavanicol C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.6±6.0 kJ/mol
Flash Point: 275.3±26.6 °C
Index of Refraction: 1.529
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.64
ACD/KOC (pH 5.5): 149.24
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 149.24
Polar Surface Area: 95 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 292.5±3.0 cm3

Click to predict properties on the Chemicalize site


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