ChemSpider 2D Image | Methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxy-2-propanyl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate | C27H42O7

Methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxy-2-propanyl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID76777898
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-Hydroxy-2-propanyl)-2'-(3-méthoxy-3-oxopropyl)-2',3a,4,6',7-pentaméthyl-6-oxo-3a,4,5,6-tétrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxy-2-propanyl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,2'S,3'R,3aR,4S,5S,6'S)-3'-(2-hydroxy-2-propanyl)-2'-(3-methoxy-3-oxopropyl)-2',3a,4,6',7-pentamethyl-6-oxo-3a,4,5,6-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-5-carboxylat [German] [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-, methyl ester, (2S,2'S,3'R,3aR,4S,5S,6'S) - [ACD/Index Name]
Asnovolin C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 173.0±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1644.11
ACD/KOC (pH 5.5): 6975.24
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1642.42
ACD/KOC (pH 7.4): 6968.09
Polar Surface Area: 99 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 417.5±5.0 cm3

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