Aquilegiolide
PubChem CID: 185347
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| Compound Synonyms | Aquilegiolide, 94481-79-5, (6s,7as)-6-hydroxy-7,7a-dihydro-1-benzofuran-2(6h)-one, (6S,7aS)-6-hydroxy-7,7a-dihydro-6H-1-benzofuran-2-one, (-)-Aquilegiolide, DTXSID90915492, AKOS040763329, 6-Hydroxy-7,7a-dihydro-1-benzofuran-2(6H)-one |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | O[C@@H]C=CC=CC=O)O[C@H]5C9 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,7aS)-6-hydroxy-7,7a-dihydro-6H-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC2O1 |
| Inchi Key | RAXNUTINVDSFEU-RQJHMYQMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | aquilegiolide |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CO |
| Compound Name | Aquilegiolide |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| 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/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7+/m1/s1 |
| Smiles | C1[C@@H](C=CC2=CC(=O)O[C@H]21)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145