1-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 12802134
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| Compound Synonyms | SCHEMBL3676418 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLUWJPWHBUWROV-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3495461999999997 |
| Inchi | InChI=1S/C10H12O5/c11-3-5-1-2-6-7(9(12)13)4-15-10(14)8(5)6/h1,4,6,8,10-11,14H,2-3H2,(H,12,13) |
| Smiles | C1C=C(C2C1C(=COC2O)C(=O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients