3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
PubChem CID: 129628330
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(C2CCCCC2)C1 |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | OCCOC=O)COC6=O)))CO))[C@@]O)O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1COC(O)C(C2CCCCO2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O12 |
| Scaffold Graph Node Bond Level | O=C1COC(=O)C(C2CCCCO2)O1 |
| Inchi Key | KBQXKJGFQODGHT-LAOYOORDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | monogalactosyl diglyceride, monogalactosyl diglycerides |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC(C)=O, C[C@@](C)(O)OC |
| Compound Name | 3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione |
| Exact Mass | 354.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 354.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C12H18O12/c13-1-4-6(16)7(17)8(18)12(21,23-4)11(3-15)10(20)22-5(2-14)9(19)24-11/h4-8,13-18,21H,1-3H2/t4-,5?,6+,7+,8-,11?,12+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@](O1)(C2(C(=O)OC(C(=O)O2)CO)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Carthamus Oxyacantha (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Garcinia Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140