(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol
PubChem CID: 20055979
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCC2CC3)CC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCCCC6C)OC6C)C))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CC3CCC2OC3)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H28O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3CCC2OC3)OC1 |
| Inchi Key | YOOVLDBPAMVHGW-KSASIQNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | fpeniculoside viiis |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol |
| Exact Mass | 348.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.39 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7?,8-,9?,10?,11-,12+,13-,14+,16?/m1/s1 |
| Smiles | CC1(C2CC(C(O1)(C(C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729