ChemSpider 2D Image | (1S,2R,6R,7R,8R,9R,12S,14R)-12,14-Dihydroxy-6-isopropyl-9-methyl-3,13-bis(methylene)-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl butyrate | C24H38O5

(1S,2R,6R,7R,8R,9R,12S,14R)-12,14-Dihydroxy-6-isopropyl-9-methyl-3,13-bis(methylene)-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID23327318
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2R,6R,7R,8R,9R,12S,14R)-12,14-Dihydroxy-6-isopropyl-9-methyl-3,13-bis(methylene)-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
(1S,2R,6R,7R,8R,9R,12S,14R)-12,14-Dihydroxy-6-isopropyl-9-methyl-3,13-dimethylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (4R,4aR,5R,6R,9S,11R,12S,12aR)-tetradecahydro-9,11-dihydroxy-6-methyl-1,10-bis(methylene)-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1S,2R,6R,7R,8R,9R,12S,14R)-12,14-dihydroxy-6-isopropyl-9-méthyl-3,13-diméthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
(4R,4aR,5R,6R,9S,11R,12S,12aR)-9,11-dihydroxy-6-methyl-1,10-dimethylidene-4-(propan-2-yl)tetradecahydro-5,12-epoxybenzo[10]annulen-6-yl butanoate
litophynol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.0±6.0 kJ/mol
Flash Point: 170.6±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1702.38
ACD/KOC (pH 5.5): 7151.35
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1702.38
ACD/KOC (pH 7.4): 7151.35
Polar Surface Area: 76 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 365.3±5.0 cm3

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