(4S)-4-ethyl-4-hydroxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-3,8-dione
PubChem CID: 11052961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-ethyl-4-hydroxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOWUDEPRYODFBZ-JTQLQIEISA-N |
| Fcsp3 | 0.6 |
| Logs | -2.553 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.15 |
| Compound Name | (4S)-4-ethyl-4-hydroxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-3,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9447461999999995 |
| Inchi | InChI=1S/C10H12O5/c1-2-10(13)7-3-4-14-8(11)6(7)5-15-9(10)12/h13H,2-5H2,1H3/t10-/m0/s1 |
| Smiles | CC[C@@]1(C2=C(COC1=O)C(=O)OCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients