(3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID: 102153620
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWKMXHXTUOGMMZ-QXFUBDJGSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.337 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.027 |
| Compound Name | (3aS,4R,6aS)-6,6a-bis(hydroxymethyl)-4-methoxy-3a,4-dihydro-3H-cyclopenta[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 214.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2646545999999999 |
| Inchi | InChI=1S/C10H14O5/c1-14-8-2-6(4-11)10(5-12)7(8)3-9(13)15-10/h2,7-8,11-12H,3-5H2,1H3/t7-,8+,10+/m0/s1 |
| Smiles | CO[C@@H]1C=C([C@@]2([C@H]1CC(=O)O2)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients