(2R,3R,4S,5R,6R)-2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 636544
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | OC[C@H]O[C@H]OccccC)cccc6cc%10C))))))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC3CCCCC3C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O6 |
| Scaffold Graph Node Bond Level | c1ccc2cc(OC3CCCCO3)ccc2c1 |
| Inchi Key | WPJSPXRWMUIWMW-ICUGJSFKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 25-dimethyl-3-o-beta-d-glucopyranosylnaphthol |
| Esol Class | Soluble |
| Functional Groups | CO, cO[C@H](C)OC |
| Compound Name | (2R,3R,4S,5R,6R)-2-(3,8-dimethylnaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22O6/c1-9-4-3-5-11-6-10(2)13(7-12(9)11)23-18-17(22)16(21)15(20)14(8-19)24-18/h3-7,14-22H,8H2,1-2H3/t14-,15+,16+,17-,18+/m1/s1 |
| Smiles | CC1=C2C=C(C(=CC2=CC=C1)C)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11738411