Acetyldihydromicromelin A
PubChem CID: 91885241
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| Compound Synonyms | Acetyldihydromicromelin A, 94285-22-0, 3,6-Dioxabicyclo[3.1.0]hexane, 2H-1-benzopyran-2-one deriv., HY-N2811, AKOS032948124, FS-9185, DA-60730, CS-0023366, [(1R,2R,4R,5R)-4-(7-methoxy-2-oxochromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C3CCC4CC43)CCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10[C@H]O[C@@H][C@][C@@H]5O3))C))OC=O)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(C3OCC4OC43)CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,4R,5R)-4-(7-methoxy-2-oxochromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc(C3OCC4OC43)ccc2o1 |
| Inchi Key | CONQHOKMRSEOCW-WCXIOVBPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acetyldihydromicromelin a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O[C@H]1OC[C@H]2O[C@]21C, c=O, cOC, coc |
| Compound Name | Acetyldihydromicromelin A |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| 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/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@]2([C@H](O2)[C@H](O1)C3=C(C=C4C(=C3)C=CC(=O)O4)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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FOUND_INto/from Micromelum Minutum (Plant) Rel Props:Reference:ISBN:9770972795006