(2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoic acid
PubChem CID: 162855469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQALVQCXPIUNIE-SFYZADRCSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.302 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.797 |
| Compound Name | (2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5233127999999996 |
| Inchi | InChI=1S/C11H16O5/c1-6(4-8(12)10(14)15)7-5-9(13)16-11(7,2)3/h4,7-8,12H,5H2,1-3H3,(H,14,15)/t7-,8+/m1/s1 |
| Smiles | CC(=C[C@@H](C(=O)O)O)[C@H]1CC(=O)OC1(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients