ChemSpider 2D Image | (1S,2R,5R,6R)-4-(Hydroxymethyl)-1-{[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol | C22H34O5

(1S,2R,5R,6R)-4-(Hydroxymethyl)-1-{[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID40256610

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,5R,6R)-4-(Hydroxyméthyl)-1-{[(1S,4aR,5S,8aR)-5-(hydroxyméthyl)-2,5,8a-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}-7-oxabicyclo[4.1.0]hept-3-ène-2,5-diol [French] [ACD/IUPAC Name]
(1S,2R,5R,6R)-4-(Hydroxymethyl)-1-{[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol [ACD/IUPAC Name]
(1S,2R,5R,6R)-4-(Hydroxymethyl)-1-{[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}-7-oxabicyclo[4.1.0]hept-3-en-2,5-diol [German] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-3-ene-2,5-diol, 4-(hydroxymethyl)-1-[[(1S,4aR,5S,8aR)-1,4,4a,5,6,7,8,8a-octahydro-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]methyl]-, (1S,2R,5R,6R)- [ACD/Index Name]
Pleosporallin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 294.2±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.77
ACD/KOC (pH 5.5): 1592.33
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.77
ACD/KOC (pH 7.4): 1592.32
Polar Surface Area: 93 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 309.9±3.0 cm3

Click to predict properties on the Chemicalize site


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