(4R,4aS,5R,7aS)-5-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID: 11492213
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,5R,7aS)-5-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVELVVLHDHICNB-UYXSQOIJSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.38 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.32 |
| Compound Name | (4R,4aS,5R,7aS)-5-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.07854540000000021 |
| Inchi | InChI=1S/C10H14O5/c11-2-5-1-8(13)9-6(3-12)10(14)15-4-7(5)9/h1,6-9,11-13H,2-4H2/t6-,7+,8-,9+/m0/s1 |
| Smiles | C1[C@H]2[C@H]([C@H](C=C2CO)O)[C@@H](C(=O)O1)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients