(6R,7aS)-4,4,7a-trimethyl-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl acetate
PubChem CID: 642881
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| Compound Synonyms | (6R,7aS)-4,4,7a-trimethyl-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl acetate, 2(4H)-benzofuranone, 6-(acetyloxy)-5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (6R,7aS)-, InChI=1/C13H18O4/c1-8(14)16-9-6-12(2,3)10-5-11(15)17-13(10,4)7-9/h5,9H,6-7H2,1-4H3/t9-,13+/m1/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CC=O)O[C@@H]CCC)C)C=CC=O)O[C@]5C9)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6R,7aS)-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2O1 |
| Inchi Key | CGUDKDIHQSAKSW-RNCFNFMXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | loliolide acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1 |
| Compound Name | (6R,7aS)-4,4,7a-trimethyl-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl acetate |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| 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 |
| Inchi | InChI=1S/C13H18O4/c1-8(14)16-9-6-12(2,3)10-5-11(15)17-13(10,4)7-9/h5,9H,6-7H2,1-4H3/t9-,13+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2(C(=CC(=O)O2)C(C1)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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