hexane-1,2,3,4,5,6-hexol
PubChem CID: 24848105
Connections displayed (default: 10).
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| Topological Polar Surface Area | 243.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | hexane-1,2,3,4,5,6-hexol, (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol |
| Prediction Hob | 0.0 |
| Molecular Formula | C12H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWMBOMMGMHMOHE-MVNLRXSJSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.141 |
| Rotatable Bond Count | 10.0 |
| Logd | -2.819 |
| Compound Name | hexane-1,2,3,4,5,6-hexol, (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 364.34 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.7883671999999997 |
| Inchi | InChI=1S/2C6H14O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h2*3-12H,1-2H2/t3-,4-,5-,6-, /m1./s1 |
| Smiles | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients