(2R)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3-methyl-2H-furan-5-one
PubChem CID: 101706905
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQUVUDPCFCXEGO-MWLCHTKSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.851 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.104 |
| Compound Name | (2R)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4668251999999997 |
| Inchi | InChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3/t9-,11-/m1/s1 |
| Smiles | CC1=CC(=O)O[C@@H]1CC[C@@](C)(C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients