ChemSpider 2D Image | arthrobotrisin B | C22H34O6

arthrobotrisin B

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID26628786

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-Dihydroxy-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2,5-diol [German] [ACD/IUPAC Name]
(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-Dihydroxy-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol [ACD/IUPAC Name]
(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-Dihydroxy-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-4-(hydroxyméthyl)-7-oxabicyclo[4.1.0]hept-3-ène-2,5-diol [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-3-ene-1,4-dimethanol, 2,5-dihydroxy-α1-[(1E,3S,5E)-3-hydroxy-2,6,10-trimethyl-1,5,9-undecatrien-1-yl]-, (α1S,1R,2S,5R,6S)- [ACD/Index Name]
arthrobotrisin B
(1'R,2'S,5'R,6'S)-1-((1'S,2'E,4'S,6'E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-(hydroxymethyl)-7-oxa-bicyclo[4.1.0]hept-3-ene-2,5-diol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 318.2±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.48
ACD/KOC (pH 5.5): 1496.76
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.48
ACD/KOC (pH 7.4): 1496.75
Polar Surface Area: 114 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 320.7±3.0 cm3

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