(2S)-2,3-dihydroxy-3-methyl-1-(3-methylfuran-2-yl)butan-1-one
PubChem CID: 163099981
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| Topological Polar Surface Area | 70.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,3-dihydroxy-3-methyl-1-(3-methylfuran-2-yl)butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUFFZUKDVXAGIW-SECBINFHSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.527 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.956 |
| Compound Name | (2S)-2,3-dihydroxy-3-methyl-1-(3-methylfuran-2-yl)butan-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5636373142857143 |
| Inchi | InChI=1S/C10H14O4/c1-6-4-5-14-8(6)7(11)9(12)10(2,3)13/h4-5,9,12-13H,1-3H3/t9-/m1/s1 |
| Smiles | CC1=C(OC=C1)C(=O)[C@H](C(C)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients