Structure & Deep Data of Isomannide (C6H10O4)
Identification of Isomannide Chemical Compound
| Chemical Formula | C6H10O4 |
|---|---|
| Molecular Weight | 146.1412 g/mol |
| IUPAC Name | (3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol |
| SMILES String | OC1COC2C(O)COC12 |
| InChI | InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5+,6+/m0/s1 |
| InChIKey | KLDXJTOLSGUMSJ-UNTFVMJOSA-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 Isomannide molecule contains a total of 21 bond(s). There are 11 non-H bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 2 hydroxyl group(s), 2 secondary alcohol(s), 2 ether(s) (aliphatic), and 2 Oxolane(s). Images of the chemical structure of Isomannide are given below:
The 2D chemical structure image of Isomannide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Isomannide 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 Isomannide 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 Isomannide. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Isomannide is provided here.
The Isomannide 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 Isomannide 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 Isomannide 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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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
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Additional Information for Identifying Isomannide Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Isomannide
The SMILES string of Isomannide is OC1COC2C(O)COC12, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Isomannide.
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Structure Data File (SDF/MOL File) of Isomannide
The structure data file (SDF/MOL File) of Isomannide is available for download in the SDF page of Isomannide, which provides the information about the atoms, bonds, connectivity and coordinates of Isomannide. The Isomannide structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Isomannide
The molecular formula of Isomannide is available in chemical formula page of Isomannide, 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 Isomannide
The molecular weight of Isomannide is available in molecular weight page of Isomannide, 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 Isomannide
The Isomannide compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Isomannide including the various registry numbers, if available:
- 5627-19-0
- Q-201255
- 24332-71-6
- Isoidide
- Isomannide
Isomannide Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Isomannide? |
|---|
| C6H10O4 |
| How many atoms and what are the elements included the Isomannide molecule? |
| 20 atom(s) - 10 Hydrogen atom(s), 6 Carbon atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Isomannide structure? |
| 21 bond(s) - 11 non-H bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 2 hydroxyl group(s), 2 secondary alcohol(s), 2 ether(s) (aliphatic), and 2 Oxolane(s) |
| What’s the Isomannide’s molecular weight? |
| 146.1412 g/mol |
| What’s the SMILES code of Isomannide? |
| OC1COC2C(O)COC12 |
| What’s the InChI string of Isomannide? |
| InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5+,6+/m0/s1 |
| What’s the InChIKey code of Isomannide? |
| KLDXJTOLSGUMSJ-UNTFVMJOSA-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).