(4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
PubChem CID: 131136413
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVLSTHVYJPHTBI-XGEHTFHBSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.691 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.734 |
| Compound Name | (4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8895515999999999 |
| Inchi | InChI=1S/C10H14O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h6-9,11-12H,1-4H2/t6-,7+,8+,9+/m1/s1 |
| Smiles | C=C1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients