(2R)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one
PubChem CID: 11007914
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CC=CC=O)O[C@H]5CO |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | OUPXLQOHVPEXME-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | umbelactone, umbelactone(4-hydroxymethyl-3-methylbut-2-en-4,7-olide) |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | (2R)-2-(hydroxymethyl)-3-methyl-2H-furan-5-one |
| Exact Mass | 128.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 128.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m0/s1 |
| Smiles | CC1=CC(=O)O[C@H]1CO |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Memecylon Edule (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Memecylon Umbellatum (Plant) Rel Props:Reference:ISBN:9788172360818