ChemSpider 2D Image | (1S,2R,5R,6R)-4-(Hydroxymethyl)-1-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol | C22H34O4

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

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID28287127

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(1S,2R,5R,6R)-4-(Hydroxyméthyl)-1-{[(1S,4aS,8aS)-2,5,5,8a-tétraméthyl-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,4aS,8aS)-2,5,5,8a-tetramethyl-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,4aS,8aS)-2,5,5,8a-tetramethyl-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,4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]methyl]-, (1S,2R,5R,6R)- [ACD/Index Name]
craterellin 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: 517.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3659.62
ACD/KOC (pH 5.5): 12368.07
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3659.62
ACD/KOC (pH 7.4): 12368.05
Polar Surface Area: 73 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 311.3±3.0 cm3

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