Hydroxycodeinone
PubChem CID: 9926820
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| Compound Synonyms | Hydroxycodeinone, 508-54-3, 14-Hydroxy Codeinone, 14-Hydroxycodeinone, CODEINONE, 14-HYDROXY-, UNII-91138F771G, EINECS 208-085-8, BRN 4552573, HYDROXYCODEINONE [MI], 14beta-Hydroxycodeinone, 91138F771G, 14.BETA.-HYDROXYCODEINONE, (5alpha)-7,8-Didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one, CODEINE MONOHYDRATE IMPURITY K [EP IMPURITY], OXYCODONE HYDROCHLORIDE IMPURITY D [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY K [EP IMPURITY], CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY K [EP IMPURITY], (5.ALPHA.)-7,8-DIDEHYDRO-4,5-EPOXY-14-HYDROXY-3-METHOXY-17-METHYLMORPHINAN-6-ONE, Morphinan-6-one, 7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5-alpha)-, (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4,5-EPOXY-14-HYDROXY-3-METHOXY-17-METHYL-, (5-.ALPHA.)-, CODEINE MONOHYDRATE IMPURITY K (EP IMPURITY), OXYCODONE HYDROCHLORIDE IMPURITY D (EP IMPURITY), CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY K (EP IMPURITY), CODEINE PHOSPHATE HEMIHYDRATE IMPURITY K (EP IMPURITY), (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-one, SCHEMBL38000, DTXSID801316557, DB-223173, Q27271360, 14-hydroxycodeinone /OD/ 7,8-didehydro-4,5 alpha-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one, 7,8-Didehydro-4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one (14-Hydroxycodeinone), Morphinan-6-one, 7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5-alpha)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC24C1CC1CCCC(C3)C14 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@]6O)C=CC%10=O))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5 |
| Inchi Key | YYCRAERBSFHMPL-XFKAJCMBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 14-hydroxycodeinone |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O, CN(C)C, CO, cOC |
| Compound Name | Hydroxycodeinone |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788171360536