Formula of Peucedanin (C15H14O4)
Identification of Peucedanin Chemical Compound
| Chemical Formula | C15H14O4 |
|---|---|
| Molecular Weight | 258.26926 g/mol |
| IUPAC Name | 6-methoxy-7-(propan-2-yl)-2H-furo[3,2-g]chromen-2-one |
| SMILES String | COc2c(oc3cc1oc(=O)ccc1cc23)C(C)C |
| InChI | 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 |
| InChIKey | YQBNJPACAUPNLV-UHFFFAOYSA-N |
Chemical Formula Description
The Peucedanin molecule contains a total of 33 atom(s). There are 14 Hydrogen atom(s), 15 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Peucedanin can therefore be written as:
C15H14O4
The chemical formula of Peucedanin shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Peucedanin Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of Peucedanin, which is not completely available in the chemical formula representation. The Peucedanin structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Peucedanin
The chemical structure image of Peucedanin is available in chemical structure page of Peucedanin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Peucedanin and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of Peucedanin.
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InChI (IUPAC International Chemical Identifier) information of Peucedanin
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Peucedanin is:
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
It can provide a standard way to encode the molecular information of Peucedanin to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Peucedanin is:
InChIKey=YQBNJPACAUPNLV-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Peucedanin, but it needs to be linked to the full InChI to get back to the original structure of the Peucedanin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Peucedanin
The Peucedanin compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Peucedanin including the registry numbers is given below, 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
Peucedanin Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Peucedanin? |
|---|
| C15H14O4 |
| How many atoms and what are they in the Peucedanin structure? |
| 33 atom(s) - 14 Hydrogen atom(s), 15 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in 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 molecular weight of Peucedanin? |
| 258.26926 g/mol |
| What’s the SMILES string of Peucedanin? |
| COc2c(oc3cc1oc(=O)ccc1cc23)C(C)C |
| What’s the InChI 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 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).