Dihydro-4-(hydroxymethyl)-3,5-dimethyl-2
PubChem CID: 102125217
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| Compound Synonyms | Dihydro-4-(hydroxymethyl)-3,5-dimethyl-2, CHEBI:201004, (3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-one, (3s,4r,5r)-4-hydroxymethyl-3,5-dimethyldihydro-2-furanone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C7H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHMRZYPABWGFIW-JKUQZMGJSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.156 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.31 |
| Compound Name | Dihydro-4-(hydroxymethyl)-3,5-dimethyl-2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 144.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.919854 |
| Inchi | InChI=1S/C7H12O3/c1-4-6(3-8)5(2)10-7(4)9/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](OC1=O)C)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients