methyl (2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoate
PubChem CID: 162924456
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C12H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRUXDHBVSOQBPN-BDAKNGLRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.985 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.839 |
| Compound Name | methyl (2S)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-2-hydroxypent-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7521802 |
| Inchi | InChI=1S/C12H18O5/c1-7(5-9(13)11(15)16-4)8-6-10(14)17-12(8,2)3/h5,8-9,13H,6H2,1-4H3/t8-,9+/m1/s1 |
| Smiles | CC(=C[C@@H](C(=O)OC)O)[C@H]1CC(=O)OC1(C)C |
| Nring | 1.0 |
| 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