ChemSpider 2D Image | 3-[(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-Hydroxy-2-propanyl)-5-(methoxycarbonyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-yl]propanoic acid | C26H40O7

3-[(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-Hydroxy-2-propanyl)-5-(methoxycarbonyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-yl]propanoic acid

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID76778714

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-[(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-Hydroxy-2-propanyl)-5-(methoxycarbonyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-yl]propanoic acid [ACD/IUPAC Name]
3-[(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-Hydroxy-2-propanyl)-5-(methoxycarbonyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxy-2-propanyl)-5-(méthoxycarbonyl)-2',3a,4,6',7-pentaméthyl-6-oxo-3a,4,5,6-tétrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-yl]propanoïque [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohexane]-2'-propanoic acid, 3a,4,5,6-tetrahydro-3'-(1-hydroxy-1-methylethyl)-5-(methoxycarbonyl)-2',3a,4,6',7-pentamethyl-6-oxo-, (2S,2'S,3'R,3aR,4S,5S,6'S)- [ACD/Index Name]
Asnovolin D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 190.4±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 103.37
ACD/KOC (pH 5.5): 560.80
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 8.93
Polar Surface Area: 110 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 392.7±5.0 cm3

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