ChemSpider 2D Image | Tussilagone | C23H34O5

Tussilagone

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID28420766
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,3aR,5R,7S,7aS)-1-[(1R)-1-Acetoxyethyl]-7-isopropyl-4-methylen-2-oxooctahydro-1H-inden-5-yl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(1S,3aR,5R,7S,7aS)-1-[(1R)-1-Acetoxyethyl]-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1S,3aR,5R,7S,7aS)-1-[(1R)-1-acétoxyéthyl]-7-isopropyl-4-méthylène-2-oxooctahydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
104012-37-5 [RN]
2-Pentenoic acid, 3-methyl-, (1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (2E)- [ACD/Index Name]
Tussilagone
[(1S,3Ar,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
MFCD01709134

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

95N0GBB2SX [DBID]
UNII:95N0GBB2SX [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 200.7±26.0 °C
Index of Refraction: 1.502
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3101.76
ACD/KOC (pH 5.5): 10987.22
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3101.76
ACD/KOC (pH 7.4): 10987.22
Polar Surface Area: 70 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 364.0±5.0 cm3

Click to predict properties on the Chemicalize site






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