Dehydrololiolide
PubChem CID: 9815531
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| Compound Synonyms | dehydrololiolide, 19355-58-9, (+/-)-Dehydrololiolide, G0MGI87MHI, Dehydrololiolide, (+/-)-, 4,4,7a-trimethyl-5,7-dihydro-1-benzofuran-2,6-dione, 4,4,7a-trimethyl-4,5,7,7a-tetrahydrobenzofuran-2,6-dione, 2,6-Benzofurandione, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-, 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2,6-dione, UNII-G0MGI87MHI, UAA35558, AKOS030568000 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)CC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CC=CCO5)C)CC=O)CC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CCC2CC(O)OC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7a-trimethyl-5,7-dihydro-1-benzofuran-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2=CC(=O)OC2C1 |
| Inchi Key | DJSMGUVSIWKZJW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dehydrololiolide |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1 |
| Compound Name | Dehydrololiolide |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| 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 |
| Inchi | InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3 |
| Smiles | CC1(CC(=O)CC2(C1=CC(=O)O2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150