Formula of Enterodiol (C18H22O4)
Identification of Enterodiol Chemical Compound
| Chemical Formula | C18H22O4 |
|---|---|
| Molecular Weight | 302.36488 g/mol |
| IUPAC Name | (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol |
| SMILES String | OCC(Cc1cccc(O)c1)C(CO)Cc2cccc(O)c2 |
| InChI | InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 |
| InChIKey | DWONJCNDULPHLV-HOTGVXAUSA-N |
Chemical Formula Description
The Enterodiol molecule contains a total of 44 atom(s). There are 22 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s). A chemical formula of Enterodiol can therefore be written as:
C18H22O4
The chemical formula of Enterodiol 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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Additional Information for Identifying Enterodiol Molecule
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Structure Data File (SDF/MOL File) of Enterodiol
The structure data file (SDF/MOL File) of Enterodiol is available for download in the SDF page of Enterodiol providing the information about the atoms, bonds, connectivity and coordinates of Enterodiol, which is not completely available in the chemical formula representation. The Enterodiol structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Enterodiol
The chemical structure image of Enterodiol is available in chemical structure page of Enterodiol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Enterodiol and the chemical bonds that hold the atoms together.
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Molecular weight of Enterodiol
The molecular weight of Enterodiol is available in molecular weight page of Enterodiol, 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 Enterodiol.
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InChI (IUPAC International Chemical Identifier) information of Enterodiol
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Enterodiol is:
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
It can provide a standard way to encode the molecular information of Enterodiol 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 Enterodiol is:
InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N
The InChIKey may allow easier web searches for Enterodiol, but it needs to be linked to the full InChI to get back to the original structure of the Enterodiol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Enterodiol
The Enterodiol compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Enterodiol including the registry numbers is given below, if available:
- 81495-77-4
- [R-(R*,R*)]-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol
- (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol
- 3B1-008167
- CAS-80226-00-2
- HMDB05056
- BZF4X2AWRP
- 1,4-Butanediol, 2,3-bis((3-hydroxyphenyl)methyl)-, (R-(R*,R*))-
- 80226-00-2
- 1,4-Butanediol, 2,3-bis((3-hydroxyphenyl)methyl)-, (2R,3R)-
- Arbo 9
- (-)-Enterodiol
- Enterodiol
Enterodiol Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Enterodiol? |
|---|
| C18H22O4 |
| How many atoms and what are they in the Enterodiol structure? |
| 44 atom(s) - 22 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the Enterodiol structure? |
| 45 bond(s) - 23 non-H bond(s), 12 multiple bond(s), 7 rotatable bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 hydroxyl group(s), 2 aromatic hydroxyl(s), and 2 primary alcohol(s) |
| What’s the molecular weight of Enterodiol? |
| 302.36488 g/mol |
| What’s the SMILES string of Enterodiol? |
| OCC(Cc1cccc(O)c1)C(CO)Cc2cccc(O)c2 |
| What’s the InChI of Enterodiol? |
| InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 |
| What’s the InChIKey of Enterodiol? |
| DWONJCNDULPHLV-HOTGVXAUSA-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).