ChemSpider 2D Image | Tinyatoxin | C36H38O8

Tinyatoxin

  • Molecular FormulaC36H38O8
  • Average mass598.682 Da
  • Monoisotopic mass598.256653 Da
  • ChemSpider ID32701427
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(4-Hydroxyphényl)acétate de [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-isopropényl-4,17-diméthyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéca-3,8-dién-8-yl]méthy ;le [French] [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl (4-hydroxyphenyl)acetate [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl-(4-hydroxyphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[4',5':5, 6]benzo[1,2-d]-1,3-dioxol-5-yl]methyl ester [ACD/Index Name]
Tinyatoxin [Wiki]
UNII:WN080Z1OL0
58821-95-7 [RN]
UNII-WN080Z1OL0

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

Density: 1.4±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 238.0±26.4 °C
Index of Refraction: 1.651
Molar Refractivity: 161.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11463.27
ACD/KOC (pH 5.5): 28005.00
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11418.24
ACD/KOC (pH 7.4): 27894.98
Polar Surface Area: 112 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 442.5±5.0 cm3

Click to predict properties on the Chemicalize site





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