4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID: 5320905
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C9H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXMPAYJMNREZKW-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.763 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.513 |
| Compound Name | 4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 200.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.625822 |
| Inchi | InChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2 |
| Smiles | C1C2C(C=C(C2(OC1=O)CO)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients