(4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID: 162893452
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C11H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXSKJDWOJUWULB-IQJOONFLSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.879 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.18 |
| Compound Name | (4aR,5R,7aS)-7,7a-bis(hydroxymethyl)-5-methoxy-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.07431279999999968 |
| Inchi | InChI=1S/C11H16O5/c1-15-9-2-7(4-12)11(5-13)6-16-10(14)3-8(9)11/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11+/m0/s1 |
| Smiles | CO[C@@H]1C=C([C@@]2([C@H]1CC(=O)OC2)CO)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients