ChemSpider 2D Image | (1Z,3S,3aR,5R,7S,7aS)-1-Ethylidene-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate | C26H38O5

(1Z,3S,3aR,5R,7S,7aS)-1-Ethylidene-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID103885038

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1Z,3S,3aR,5R,7S,7aS)-1-Ethyliden-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylen-2-oxooctahydro-1H-inden-5-yl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(1Z,3S,3aR,5R,7S,7aS)-1-Ethylidene-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1Z,3S,3aR,5R,7S,7aS)-1-éthylidène-7-isopropyl-3-[(2-méthylbutanoyl)oxy]-4-méthylène-2-oxooctahydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-, (1Z,3S,3aR,5R,7S,7aS)-1-ethylideneoctahydro-4-methylene-7-(1-methylethyl)-3-(2-methyl-1-oxobutoxy)-2-oxo-1H-inden-5-yl ester, (2E)- [ACD/Index Name]
80514-14-3 [RN]
[(1Z,3S,3aR,5R,7S,7aS)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
7β-(3-Ethyl-cis-crotonoyloxy)-1α-(2-methylbutyryloxy)-3,14-dehydro-Z-notonipetranone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 218.1±30.2 °C
Index of Refraction: 1.508
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26411.15
ACD/KOC (pH 5.5): 50897.95
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26411.15
ACD/KOC (pH 7.4): 50897.95
Polar Surface Area: 70 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 405.6±5.0 cm3

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