Structure & Deep Data of Enterodiol (C18H22O4)
Identification of Enterodiol Chemical Compound
Chemical Formula | C18H22O4 |
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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 Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Enterodiol molecule contains a total of 45 bond(s). There are 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). Images of the chemical structure of Enterodiol are given below:
The 2D chemical structure image of Enterodiol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Enterodiol 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 Enterodiol 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 Enterodiol. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Enterodiol is provided here.
The Enterodiol molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Enterodiol molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Enterodiol can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Enterodiol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Enterodiol
The SMILES string of Enterodiol is OCC(Cc1cccc(O)c1)C(CO)Cc2cccc(O)c2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Enterodiol.
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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, which provides the information about the atoms, bonds, connectivity and coordinates of Enterodiol. The Enterodiol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Enterodiol
The molecular formula of Enterodiol is available in chemical formula page of Enterodiol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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 in the molecular formula.
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Other names (synonyms) or registry numbers of Enterodiol
The Enterodiol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Enterodiol including the various registry numbers, 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? |
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C18H22O4 |
How many atoms and what are the elements included the Enterodiol molecule? |
44 atom(s) - 22 Hydrogen atom(s), 18 Carbon atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included 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 Enterodiol’s molecular weight? |
302.36488 g/mol |
What’s the SMILES code of Enterodiol? |
OCC(Cc1cccc(O)c1)C(CO)Cc2cccc(O)c2 |
What’s the InChI string 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 code 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).