ChemSpider 2D Image | (9R,12S)-12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.0~2,7~]trideca-2(7),4-dien-5-yl 2-methylpropanoate | C25H34O6

(9R,12S)-12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl 2-methylpropanoate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID24534490

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(9R,12S)-12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl 2-methylpropanoate [ACD/IUPAC Name]
(9R,12S)-12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(9R,12S)-12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-en-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl 2-methylpropanoate
2-Méthylpropanoate de (9R,12S)-12-(2-hydroxy-2-propanyl)-9-méthyl-4-(3-méthyl-2-butén-1-yl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]tridéca-2(7),4-dién-5-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (2R,5S)-3,4,5,6,7,10-hexahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-8-(3-methyl-2-buten-1-yl)-7,10-dioxo-2,6-methano-2H-1-benzoxocin-9-yl ester [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: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 174.9±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2645.44
ACD/KOC (pH 5.5): 9804.36
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2645.44
ACD/KOC (pH 7.4): 9804.36
Polar Surface Area: 90 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 364.1±5.0 cm3

Click to predict properties on the Chemicalize site


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