Structure & Deep Data of Isoscopoletin (C10H8O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Isoscopoletin molecule contains a total of 23 bond(s). There are 15 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic). Images of the chemical structure of Isoscopoletin are given below:

The 2D chemical structure image of Isoscopoletin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Isoscopoletin are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Isoscopoletin is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Isoscopoletin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Isoscopoletin Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Isoscopoletin

  The SMILES string of Isoscopoletin is COc2cc1oc(=O)ccc1cc2O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Isoscopoletin.

• Structure Data File (SDF/MOL File) of Isoscopoletin

  The structure data file (SDF/MOL File) of Isoscopoletin is available for download in the SDF page of Isoscopoletin, which provides the information about the atoms, bonds, connectivity and coordinates of Isoscopoletin. The Isoscopoletin structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Isoscopoletin

  The molecular formula of Isoscopoletin is available in chemical formula page of Isoscopoletin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Isoscopoletin

  The molecular weight of Isoscopoletin is available in molecular weight page of Isoscopoletin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Isoscopoletin

  The Isoscopoletin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Isoscopoletin including the various registry numbers, if available:

  • AN-308/21259006
  • 6-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
  • 4CN-2585
  • CCG-208436
  • MFCD00016976
  • BDBM50206008
  • AR-1J2835
  • 2178AC
  • 6-Hydroxy-7-methylcoumarin
  • Esculetin, 7-methyl ether

  • Esculetin 7-methyl ether
  • 6-Hydroxy-7-methoxy-2-benzopyrone
  • Isoscopoletine
  • 6-hydroxy-7-methoxy-chromen-2-one
  • 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
  • 6-hydroxy-7-methoxychromen-2-one
  • iso-scopoletin
  • 7-Methoxyesculetin
  • 6-Hydroxy-7-methoxycoumarin
  • 776-86-3

  • Isoscopoletin

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Isoscopoletin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Isoscopoletin?
C10H8O4
How many atoms and what are the elements included the Isoscopoletin molecule?
22 atom(s) - 8 Hydrogen atom(s), 10 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Isoscopoletin structure?
23 bond(s) - 15 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic)
What’s the Isoscopoletin’s molecular weight?
192.16812 g/mol
What’s the SMILES code of Isoscopoletin?
COc2cc1oc(=O)ccc1cc2O
What’s the InChI string of Isoscopoletin?
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
What’s the InChIKey code of Isoscopoletin?
SYTYLPHCLSSCOJ-UHFFFAOYSA-N

56 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).