Q105261363
![[object Object]](data:image/png;base64,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)
| Name | (2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Wikidata | Q105261363 |
| Mol. formula | C13H18O7 |
| CAS registry number | - |
| Mol. weight | 286.2783 |
Representations
| Temporary LOTUS id | LTS0236671 |
| Name | (2s,3r,4s,5s,6r)-2-(4-hydroxy-3-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical SMILES | Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O |
| 2D SMILES | Cc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1O |
| IUPAC name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | SUSHDSMGFVANCQ-UJPOAAIJSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | c1ccccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Polyketides | - | - |
Molecular Properties
| Total atom number | 38 |
| Heavy atom number | 20 |
| Bond count | 21 |
| Number of carbons | 13 |
| Minimal number of rings | 2 |
| Maximal number of rings | 2 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | -0.12 |
| Alogp2 | 0.02 |
| Apol | 40.4963 |
| Bpol | 23.5097 |
| EccentricConnectivityIndexDescriptor | 325 |
| FmfDescriptor | 0.65 |
| Fsp3 | 0.5385 |
| FragmentComplexityDescriptor | 1141.07 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 818 |
| Xlogp | 0.13 |
| ZagrebIndex | 102 |
| TopoPSA | 119.61 |
Natural Products Online is an open-source open-data portal for natural products cheminformatics. Please submit bug reports, feature requests and general issues through the issues tracker at GitHub. LOTUS is a collaborative project developed and maintained here and there. The code for this web application is released under the MIT license. The code for LOTUS is released under the GNU General Public License v3.0. Copyright © CC-BY-SA 2021