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Search term: 24660781 (Found by CSID)
ChemSpider 2D Image | mollicellin J | C21H19ClO6

mollicellin J

  • Molecular FormulaC21H19ClO6
  • Average mass402.825 Da
  • Monoisotopic mass402.087006 Da
  • ChemSpider ID24660781

More details:

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

1016605-31-4 [RN]
11H-Dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde, 2-chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo- [ACD/Index Name]
2-Chlor-3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-4-carbaldehyd [German] [ACD/IUPAC Name]
2-Chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde
2-Chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde [ACD/IUPAC Name]
2-Chloro-3,7-dihydroxy-1,9-diméthyl-8-(3-méthyl-2-butén-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxépine-4-carbaldéhyde [French] [ACD/IUPAC Name]
mollicellin J
13-chloro-5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde
2-chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde
2H,11H-1-Benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde, 9-chloro-3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

565OPL9D55 [DBID]
UNII:565OPL9D55 [DBID]
UNII-565OPL9D55 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of depsidones that is 11<element>H</element>-dibenzo[<ital>b,e</ital>][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from <ital>Chaetomium brasiliense</ital> it exhibits cytotoxic activity. ChEBI CHEBI:68723
      A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. ChEBI CHEBI:68723
      A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group; at positions 1 and 9, a preny l group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68723

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 326.5±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1080.71
ACD/KOC (pH 5.5): 2931.96
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 21.11
ACD/KOC (pH 7.4): 57.28
Polar Surface Area: 93 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 291.2±3.0 cm3

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