ChemSpider 2D Image | (5S)-3-{(3S)-3-[(S)-(5-Acetyl-3-methyl-2-furyl)(hydroxy)methyl]-4-methyl-4-penten-1-yl}-5-(2-oxopropyl)-2(5H)-furanone | C21H26O6

(5S)-3-{(3S)-3-[(S)-(5-Acetyl-3-methyl-2-furyl)(hydroxy)methyl]-4-methyl-4-penten-1-yl}-5-(2-oxopropyl)-2(5H)-furanone

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID23326421

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S)-3-{(3S)-3-[(S)-(5-Acetyl-3-methyl-2-furyl)(hydroxy)methyl]-4-methyl-4-penten-1-yl}-5-(2-oxopropyl)-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-{(3S)-3-[(S)-(5-Acetyl-3-methyl-2-furyl)(hydroxy)methyl]-4-methyl-4-penten-1-yl}-5-(2-oxopropyl)-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-{(3S)-3-[(S)-(5-Acétyl-3-méthyl-2-furyl)(hydroxy)méthyl]-4-méthyl-4-pentén-1-yl}-5-(2-oxopropyl)-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(3S)-3-[(S)-(5-acetyl-3-methyl-2-furanyl)hydroxymethyl]-4-methyl-4-penten-1-yl]-5-(2-oxopropyl)-, (5S)- [ACD/Index Name]
(5S)-3-{(3S)-3-[(S)-(5-acetyl-3-methylfuran-2-yl)(hydroxy)methyl]-4-methylpent-4-en-1-yl}-5-(2-oxopropyl)furan-2(5H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504056/
seco-bipinnatin J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.524
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.27
ACD/KOC (pH 5.5): 267.44
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.27
ACD/KOC (pH 7.4): 267.44
Polar Surface Area: 94 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 323.7±3.0 cm3

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