ChemSpider 2D Image | Torrubiellone A, (cis)- | C22H29NO7

Torrubiellone A, (cis)-

  • Molecular FormulaC22H29NO7
  • Average mass419.468 Da
  • Monoisotopic mass419.194397 Da
  • ChemSpider ID26391225
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

2(1H)-Pyridinone, 5-(cis-1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)-1-oxo-2,4,6-decatrien-1-yl]- [ACD/Index Name]
5-(cis-1,4-Dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)-2,4,6-decatrienoyl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-(cis-1,4-Dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)-2,4,6-decatrienoyl]-2(1H)-pyridinone [ACD/IUPAC Name]
5-(cis-1,4-Dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxyméthyl)-2,4,6-decatrienoyl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
Torrubiellone A, (cis)-
cis-5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]pyridin-2-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 635.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 338.1±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 299.6±3.0 cm3

Click to predict properties on the Chemicalize site