ChemSpider 2D Image | (1S,2R,4aS,6R,8S,8aR)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid | C18H28O4

(1S,2R,4aS,6R,8S,8aR)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID28668589
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,4aS,6R,8S,8aR)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,2R,4aS,6R,8S,8aR)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1,2,4a,5,6,7,8,8a-octahydro-1-(3-hydroxy-1-oxopropyl)-1,3,6,8-tetramethyl-, (1S,2R,4aS,6R,8S,8aR)- [ACD/Index Name]
Acide (1S,2R,4aS,6R,8S,8aR)-1-(3-hydroxypropanoyl)-1,3,6,8-tétraméthyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 248.8±25.2 °C
Index of Refraction: 1.500
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 7.55
ACD/KOC (pH 5.5): 53.36
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 75 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 285.6±3.0 cm3

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