1-Benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl
PubChem CID: 536547
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| Compound Synonyms | WICCRSLJPMTZJK-UHFFFAOYSA-N, 1-Benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl, 3,3,4-Trimethyl-4-(3-oxobutyl)-7-oxabicyclo[4.1.0]heptane-2,5-dione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CC12 |
| Deep Smiles | CC=O)CCCC)C=O)COC3C=O)C7C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CCC(O)C2OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,4-trimethyl-4-(3-oxobutyl)-7-oxabicyclo[4.1.0]heptane-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O4 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)C2OC12 |
| Inchi Key | WICCRSLJPMTZJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, O=C1CCC(=O)C2OC12 |
| Compound Name | 1-Benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O4/c1-7(14)5-6-13(4)11(16)9-8(17-9)10(15)12(13,2)3/h8-9H,5-6H2,1-4H3 |
| Smiles | CC(=O)CCC1(C(=O)C2C(O2)C(=O)C1(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1308276