ChemSpider 2D Image | litophytin I | C25H42O6

litophytin I

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID27026312
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-Trihydroxy-6-isopropyl-9,12,13-trimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-Trihydroxy-6-isopropyl-9,12,13-trimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (2S,4R,4aR,5R,6R,9S,10R,12R,12aR)-tetradecahydro-2,9,10-trihydroxy-6,9,10-trimethyl-1-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-trihydroxy-6-isopropyl-9,12,13-triméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
litophytin I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 170.6±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 554.25
ACD/KOC (pH 5.5): 3202.94
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 554.25
ACD/KOC (pH 7.4): 3202.93
Polar Surface Area: 96 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 383.7±5.0 cm3

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