ChemSpider 2D Image | 6-[(2S)-1,4-Dihydroxy-2-butanyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenolate | C18H15O8

6-[(2S)-1,4-Dihydroxy-2-butanyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenolate

  • Molecular FormulaC18H15O8
  • Average mass359.307 Da
  • Monoisotopic mass359.077240 Da
  • ChemSpider ID31150441

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

6-[(2S)-1,4-Dihydroxy-2-butanyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenolat [German] [ACD/IUPAC Name]
6-[(2S)-1,4-Dihydroxy-2-butanyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenolate [ACD/IUPAC Name]
6-[(2S)-1,4-Dihydroxy-2-butanyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracénolate [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]-, ion(1-) [ACD/Index Name]
(S)-versiconol
(S)-versiconol(1-)
6-[(2S)-1,4-dihydroxybutan-2-yl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate
  • Miscellaneous

    • Chemical Class:

      A phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77947

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

Density:
Boiling Point: 788.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 444.5±29.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 19.04
ACD/KOC (pH 5.5): 248.98
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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