SDF/Mol File of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one (C16H15NO2)
Identification of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one Chemical Compound
Chemical Formula | C16H15NO2 |
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Molecular Weight | 253.2958 g/mol |
IUPAC Name | (4S,5S)-3-methyl-4,5-diphenyl-1,3-oxazolidin-2-one |
SMILES String | CN1C(C(OC1=O)c2ccccc2)c3ccccc3 |
InChI | InChI=1S/C16H15NO2/c1-17-14(12-8-4-2-5-9-12)15(19-16(17)18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m0/s1 |
InChIKey | XNFKLGWORHGSSO-GJZGRUSLSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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Additional Information for Identifying 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one Molecule
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Chemical structure of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is available in chemical structure page of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one
The molecular weight of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is available in molecular weight page of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one
The chemical formula of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is given in chemical formula page of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is:
InChI=1S/C16H15NO2/c1-17-14(12-8-4-2-5-9-12)15(19-16(17)18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m0/s1
It can provide a standard way to encode the molecular information of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one 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 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one is:
InChIKey=XNFKLGWORHGSSO-GJZGRUSLSA-N
The InChIKey may allow easier web searches for 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one, but it needs to be linked to the full InChI to get back to the original structure of the 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one
The 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one including the registry numbers are listed below, if available:
- (4S,5S)-3-methyl-4,5-di(phenyl)-2-oxazolidinone
- (4S,5S)-3-methyl-4,5-di(phenyl)oxazolidin-2-one
3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one formula? |
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C16H15NO2 |
How many atoms and what elements are included in the 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one molecule? |
34 atom(s) - 15 Hydrogen atom(s), 16 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one structure? |
36 bond(s) - 21 non-H bond(s), 13 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), and 1 (thio-) carbamate(s) (aliphatic) |
What’s the 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one’s molar mass? |
253.2958 g/mol |
What’s the SMILES structure of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one? |
CN1C(C(OC1=O)c2ccccc2)c3ccccc3 |
What’s the InChI code of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one? |
InChI=1S/C16H15NO2/c1-17-14(12-8-4-2-5-9-12)15(19-16(17)18)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m0/s1 |
What’s the InChIKey format of 3-Methyl-4beta,5alpha-diphenyloxazolidin-2-one? |
XNFKLGWORHGSSO-GJZGRUSLSA-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).