5-Hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one
PubChem CID: 12305498
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| Compound Synonyms | 13544-38-2, 5-hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one, 6,9-Dihydro-5-hydroxy-2-(hydroxymethyl)-8-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OCccc=O)cco6)cccc6O))CC=CCO7))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3c(cc12)CC=CCO3 |
| Inchi Key | LMFRELDATPGFFD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | karenin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | 5-Hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O5/c1-8-2-3-10-12(19-7-8)5-13-14(15(10)18)11(17)4-9(6-16)20-13/h2,4-5,16,18H,3,6-7H2,1H3 |
| Smiles | CC1=CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
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FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362133; ISBN:9788172363093