SDF/Mol File of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane (C8H12)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane Molecule

• Chemical structure of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane is available in chemical structure page of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane

  The molecular weight of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane is available in molecular weight page of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane

  The chemical formula of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane is given in chemical formula page of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane is:

  InChI=1S/C8H12/c1-8-4-5-2-6(8)7(8)3-5/h5-7H,2-4H2,1H3/t5-,6+,7-,8+

  It can provide a standard way to encode the molecular information of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane 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 (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane is:

  InChIKey=QSUFBNDGMXCLRN-KVFPUHGPSA-N

  The InChIKey may allow easier web searches for (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane, but it needs to be linked to the full InChI to get back to the original structure of the (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane

  The (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane including the registry numbers are listed below, if available:

  
  
  None available.

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(1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane Identification Summary Frequently Asked Questions (FAQs)

What’s the (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane formula?
C8H12
How many atoms and what elements are included in the (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane molecule?
20 atom(s) - 12 Hydrogen atom(s) and 8 Carbon atom(s)
How many chemical bonds and what kind of bonds are in the (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane structure?
22 bond(s) - 10 non-H bond(s), 1 three-membered ring(s), 3 five-membered ring(s), and 3 six-membered ring(s)
What’s the (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane’s molar mass?
108.18088 g/mol
What’s the SMILES structure of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane?
CC12CC3CC1C2C3
What’s the InChI code of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane?
InChI=1S/C8H12/c1-8-4-5-2-6(8)7(8)3-5/h5-7H,2-4H2,1H3/t5-,6+,7-,8+
What’s the InChIKey format of (1S,2R,4S,6S)-1-methyltricyclo[2.2.1.0^{2,6}]heptane?
QSUFBNDGMXCLRN-KVFPUHGPSA-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).