ChemSpider 2D Image | (4aR,5S,8aR)-5-{[(1S,2R,5R,6R)-2,5-Dihydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone | C22H32O5

(4aR,5S,8aR)-5-{[(1S,2R,5R,6R)-2,5-Dihydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID40256612

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,5S,8aR)-5-{[(1S,2R,5R,6R)-2,5-Dihydroxy-4-(hydroxyméthyl)-7-oxabicyclo[4.1.0]hept-3-én-1-yl]méthyl}-1,1,4a,6-tétraméthyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(4aR,5S,8aR)-5-{[(1S,2R,5R,6R)-2,5-Dihydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(4aR,5S,8aR)-5-{[(1S,2R,5R,6R)-2,5-Dihydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl}-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 5-[[(1S,2R,5R,6R)-2,5-dihydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl]-3,4,4a,5,8,8a-hexahydro-1,1,4a,6-tetramethyl-, (4aR,5S,8aR)- [ACD/Index Name]
Pleosporallin 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: 556.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 191.3±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.35
ACD/KOC (pH 5.5): 1234.81
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.35
ACD/KOC (pH 7.4): 1234.81
Polar Surface Area: 90 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 307.8±3.0 cm3

Click to predict properties on the Chemicalize site


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