3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol
PubChem CID: 3084495
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| Compound Synonyms | Elsholtzidiol, 28666-20-8, 3-methyl-1-(3-methylfuran-2-yl)butane-2,3-diol, 2,3-Butanediol, 3-methyl-1-(3-methyl-2-furanyl)-, DTXSID00951326, CHEBI:229109, 3-methyl-1-(3-methyluran-2-yl)butane-2,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OCCO)C)C))Ccoccc5C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(3-methylfuran-2-yl)butane-2,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVWLWKOBGSTYTA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.226 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.3 |
| Synonyms | elshotzidol |
| Esol Class | Very soluble |
| Functional Groups | CO, coc |
| Compound Name | 3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| 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 |
| Esol | -1.6736723846153847 |
| Inchi | InChI=1S/C10H16O3/c1-7-4-5-13-8(7)6-9(11)10(2,3)12/h4-5,9,11-12H,6H2,1-3H3 |
| Smiles | CC1=C(OC=C1)CC(C(C)(C)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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