3-Methoxycyclohexane-1,1,2,2,3-pentol
PubChem CID: 21509420
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| Compound Synonyms | SCHEMBL1681468 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxycyclohexane-1,1,2,2,3-pentol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -2.6 |
| Is Pains | False |
| Molecular Formula | C7H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PESWSJHPBPDMCD-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 3-Methoxycyclohexane-1,1,2,2,3-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6285653999999996 |
| Inchi | InChI=1S/C7H14O6/c1-13-6(10)4-2-3-5(8,9)7(6,11)12/h8-12H,2-4H2,1H3 |
| Smiles | COC1(CCCC(C1(O)O)(O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients