[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzenesulfonate
PubChem CID: 16724794
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C)(CC1CCCCC1CCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OS=O)=O)cccccc6))C))))))))OCcccccc6)))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OS(O)(OC1COCCC1OCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzenesulfonate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O7S |
| Scaffold Graph Node Bond Level | O=S(=O)(OC1COCCC1OCc1ccccc1)c1ccccc1 |
| Inchi Key | NBHVHPZZGDGHTG-NWRWZVFGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 5-o-alpha-l-rhamnopyranoside-(s)-4,5,7-trihydroxyflavanone |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, cS(=O)(=O)OC |
| Compound Name | [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzenesulfonate |
| Exact Mass | 422.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.14 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| 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/C21H26O7S/c1-14-9-11-17(12-10-14)29(23,24)28-20-19(18(22)15(2)27-21(20)25-3)26-13-16-7-5-4-6-8-16/h4-12,15,18-22H,13H2,1-3H3/t15-,18-,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)OS(=O)(=O)C2=CC=C(C=C2)C)OCC3=CC=CC=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729