ChemSpider 2D Image | (1R,5S,7R,8S,10S)-10-Isopropyl-3,7-dimethyl-6-oxo-11-oxatricyclo[5.3.1.0~1,5~]undec-2-en-8-yl (2S,3S)-3-chloro-2-hydroxy-2-methylbutanoate | C20H29ClO5

(1R,5S,7R,8S,10S)-10-Isopropyl-3,7-dimethyl-6-oxo-11-oxatricyclo[5.3.1.01,5]undec-2-en-8-yl (2S,3S)-3-chloro-2-hydroxy-2-methylbutanoate

  • Molecular FormulaC20H29ClO5
  • Average mass384.894 Da
  • Monoisotopic mass384.170349 Da
  • ChemSpider ID30651969

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,5S,7R,8S,10S)-10-Isopropyl-3,7-dimethyl-6-oxo-11-oxatricyclo[5.3.1.01,5]undec-2-en-8-yl (2S,3S)-3-chloro-2-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(1R,5S,7R,8S,10S)-10-Isopropyl-3,7-dimethyl-6-oxo-11-oxatricyclo[5.3.1.01,5]undec-2-en-8-yl-(2S,3S)-3-chlor-2-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S,3S)-3-Chloro-2-hydroxy-2-méthylbutanoate de (1R,5S,7R,8S,10S)-10-isopropyl-3,7-diméthyl-6-oxo-11-oxatricyclo[5.3.1.01,5]undéc-2-én-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-chloro-2-hydroxy-2-methyl-, (3aR,4S,6S,7R,8aS)-4,5,6,7,8,8a-hexahydro-2,7-dimethyl-4-(1-methylethyl)-8-oxo-1H-3a,7-epoxyazulen-6-yl ester, (2S,3S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.87
ACD/KOC (pH 5.5): 3055.21
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.85
ACD/KOC (pH 7.4): 3055.11
Polar Surface Area: 73 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 313.4±5.0 cm3

Click to predict properties on the Chemicalize site


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