Structure & Deep Data of Methylarbutin (C13H18O7)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Methylarbutin molecule contains a total of 39 bond(s). There are 21 non-H bond(s), 6 multiple bond(s), 4 rotatable bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 4 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), 1 ether(s) (aliphatic), and 2 ether(s) (aromatic). Images of the chemical structure of Methylarbutin are given below:

The 2D chemical structure image of Methylarbutin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methylarbutin 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 Methylarbutin 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 Methylarbutin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Methylarbutin Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Methylarbutin

  The SMILES string of Methylarbutin is COc2ccc(OC1OC(CO)C(O)C(O)C1O)cc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methylarbutin.

• Structure Data File (SDF/MOL File) of Methylarbutin

  The structure data file (SDF/MOL File) of Methylarbutin is available for download in the SDF page of Methylarbutin, which provides the information about the atoms, bonds, connectivity and coordinates of Methylarbutin. The Methylarbutin structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Methylarbutin

  The molecular formula of Methylarbutin is available in chemical formula page of Methylarbutin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Methylarbutin

  The molecular weight of Methylarbutin is available in molecular weight page of Methylarbutin, 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.

• Other names (synonyms) or registry numbers of Methylarbutin

  The Methylarbutin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Methylarbutin including the various registry numbers, if available:

  • beta-D-Glucopyranoside, 4-methoxyphenyl
  • Methylarbutin
  • 4-Methoxyphenylglucoside
  • p-Methoxyphenyl beta-D-glucopyranoside
  • 6032-32-2
  • 12167-34-9
  • (2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol
  • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)tetrahydropyran-3,4,5-triol

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Methylarbutin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Methylarbutin?
C13H18O7
How many atoms and what are the elements included the Methylarbutin molecule?
38 atom(s) - 18 Hydrogen atom(s), 13 Carbon atom(s), and 7 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Methylarbutin structure?
39 bond(s) - 21 non-H bond(s), 6 multiple bond(s), 4 rotatable bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 4 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), 1 ether(s) (aliphatic), and 2 ether(s) (aromatic)
What’s the Methylarbutin’s molecular weight?
286.27782 g/mol
What’s the SMILES code of Methylarbutin?
COc2ccc(OC1OC(CO)C(O)C(O)C1O)cc2
What’s the InChI string of Methylarbutin?
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
What’s the InChIKey code of Methylarbutin?
SIXFVXJMCGPTRB-UJPOAAIJSA-N

2295 The contents of this page can freely be shared if cited as follows:
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).