ChemSpider 2D Image | (1S,9S,10R)-6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.0~1,10~.0~3,8~]heptadeca-3,5,7,12,16-pentaene-11,14-dione | C22H22O4

(1S,9S,10R)-6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaene-11,14-dione

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID23339665

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,9S,10R)-6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaen-11,14-dion [German] [ACD/IUPAC Name]
(1S,9S,10R)-6-Hydroxy-16-methyl-10-(3-methyl-2-buten-1-yl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7,12,16-pentaene-11,14-dione [ACD/IUPAC Name]
(1S,9S,10R)-6-Hydroxy-16-méthyl-10-(3-méthyl-2-butén-1-yl)-2-oxatétracyclo[7.5.3.01,10.03,8]heptadéca-3,5,7,12,16-pentaène-11,14-dione [French] [ACD/IUPAC Name]
9,4a-[1]Propeno-4aH-xanthene-1,4-dione, 9,9a-dihydro-7-hydroxy-12-methyl-9a-(3-methyl-2-buten-1-yl)-, (4aS,9S,9aR)- [ACD/Index Name]
(4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione
176050-43-4 [RN]
7-Hydroxy-9a α-(3-methylbut-2-enyl)-4a α,9α-(2methylprop-2enyl)-4a,9a-dihydro-1,4-dioxo-xanthene
7-hydroxy-9aα-(3-methylbut-2-enyl)-4aα,9α-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene
Ehretianone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518366/
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of <ital>Ehretia buxifolia</ital>, it exhibits antisnake venom activity. ChEBI CHEBI:65821
      An organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65821, CHEBI:65821

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 176.0±23.6 °C
Index of Refraction: 1.633
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 861.76
ACD/KOC (pH 5.5): 4392.83
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.42
ACD/KOC (pH 7.4): 4380.91
Polar Surface Area: 64 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 272.9±5.0 cm3

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