Structure & Deep Data of Peucedanin (C15H14O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Peucedanin molecule contains a total of 35 bond(s). There are 21 non-H bond(s), 12 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), 1 ether(s) (aromatic), and 1 Furane(s). Images of the chemical structure of Peucedanin are given below:

The 2D chemical structure image of Peucedanin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Peucedanin 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 Peucedanin 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 Peucedanin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Peucedanin Molecule

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

  The SMILES string of Peucedanin is COc2c(oc3cc1oc(=O)ccc1cc23)C(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Peucedanin.

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

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

• Chemical formula of Peucedanin

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

• Molecular weight of Peucedanin

  The molecular weight of Peucedanin is available in molecular weight page of Peucedanin, 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 Peucedanin

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

  • 3-Methoxy-2-(1-methylethyl)-7 H -furo[3,2- g ][1]benzopyran-7-one; 2-Isopropyl-3-methoxy-7 H -furo[3,2- g ][1]benzopyran-7-one
  • 7H-Furo[3,2-g][1]benzopyran-7-one,3-methoxy-2-(1-methylethyl)-
  • BRD-K72034655-001-02-1
  • 6-methoxy-7-(methylethyl)furano[3,2-g]chromen-2-one
  • 3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one
  • 2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one
  • AB00053108-02
  • SDCCGMLS-0066802.P001
  • CCG-40070
  • HMS2675C08

  • SPECTRUM1504168
  • Bio-0240
  • 7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2-ISOPROPYL-3-METHOXY-
  • 2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one
  • 5-Benzofuranacrylic acid, 6-hydroxy-2-isopropyl-3-methoxy-, delta-lactone
  • 6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone
  • N021633LOB
  • 3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one
  • 3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
  • 4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin

  • 133-26-6
  • Oreoselone methyl ether
  • Peutsedin
  • Peucedanin

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Peucedanin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Peucedanin?
C15H14O4
How many atoms and what are the elements included the Peucedanin molecule?
33 atom(s) - 14 Hydrogen atom(s), 15 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Peucedanin structure?
35 bond(s) - 21 non-H bond(s), 12 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), 1 ether(s) (aromatic), and 1 Furane(s)
What’s the Peucedanin’s molecular weight?
258.26926 g/mol
What’s the SMILES code of Peucedanin?
COc2c(oc3cc1oc(=O)ccc1cc23)C(C)C
What’s the InChI string of Peucedanin?
InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
What’s the InChIKey code of Peucedanin?
YQBNJPACAUPNLV-UHFFFAOYSA-N

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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).