(7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
PubChem CID: 12311356
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| Compound Synonyms | CHEMBL446471 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | OCC[C@@]C)OC=O)C=C5CC9)C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEVQXKKKAVVSMW-PLNQYNMKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.331 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.237 |
| Synonyms | (-)loliolide |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | (7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6867251999999997 |
| Inchi | InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7?,11-/m1/s1 |
| Smiles | C[C@@]12CC(CC(C1=CC(=O)O2)(C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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