(2R)-2-hydroxy-4-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
PubChem CID: 163082310
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-hydroxy-4-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C9H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWENTLVUIDUAEK-HTQZYQBOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.064 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.907 |
| Compound Name | (2R)-2-hydroxy-4-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 186.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2530833999999995 |
| Inchi | InChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H]1O)[C@@H](C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients