ChemSpider 2D Image | mitorubrin | C21H18O7

mitorubrin

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID21865817

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dihydroxy-6-méthylbenzoate de 7-méthyl-6,8-dioxo-3-[(1E)-1-propén-1-yl]-7,8-dihydro-6H-isochromén-7-yle [French] [ACD/IUPAC Name]
7-Methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
7-Methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-7,8-dihydro-6H-isochromen-7-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, 7,8-dihydro-7-methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-6H-2-benzopyran-7-yl ester [ACD/Index Name]
mitorubrin
1299673 [Beilstein]
3403-71-2 [RN]
7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate
Mitorubin
N5I8GAO703
  • Miscellaneous

    • Chemical Class:

      An azaphilone that is 7,8-dihydro-6<element>H</element>-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy- 6-methylbenzoyl)oxy group at position 7. ChEBI CHEBI:50943
      An azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-; 6-methylbenzoyl)o xy group at position 7. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50943
      An azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. ChEBI CHEBI:50943

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.15
ACD/KOC (pH 5.5): 747.06
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 26.47
ACD/KOC (pH 7.4): 270.30
Polar Surface Area: 110 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 267.5±5.0 cm3

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