ChemSpider 2D Image | Tonantzitlolone | C26H40O7

Tonantzitlolone

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID21105588

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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Tonantzitlolone
(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-Dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-Dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentaméthyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadéc-8-én-15-yle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-, (1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl ester, (2E)- [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: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 183.7±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 943.76
ACD/KOC (pH 5.5): 4688.19
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 943.59
ACD/KOC (pH 7.4): 4687.38
Polar Surface Area: 102 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 396.1±5.0 cm3

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