(2S,3R,4S,5S,6R)-2-[(3S,6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101831549
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCC/C=C/CC[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H48O6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | FYPLKHOEMZYGDB-SKJUTHBASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | linaloyl-glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CO, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 456.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H48O6/c1-5-7-8-9-10-11-12-13-14-16-20(3)17-15-18-26(4,6-2)32-25-24(30)23(29)22(28)21(19-27)31-25/h6,17,21-25,27-30H,2,5,7-16,18-19H2,1,3-4H3/b20-17+/t21-,22-,23+,24-,25+,26-/m1/s1 |
| Smiles | CCCCCCCCCCC/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pluchea Indica (Plant) Rel Props:Reference:ISBN:9788172361792