8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
PubChem CID: 821399
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| Compound Synonyms | Isomexoticin, 88585-86-8, 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one, (S)-8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (S)-, 8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one, (-)-Mexoticin, Epimexoticin, C16H20O6, AKOS040734150, FS-9131 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6C[C@@H]CO)C)C))O))))oc=O)cc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | JVCJUTNJQMKKCK-ZDUSSCGKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isomexoticin, mexoticin, mexoticin [5,7-dimethoxy-8-(2',3'-dihydroxy-3'-methylbutyl)-coumarin] |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1 |
| Smiles | CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O |
| 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 Triphasia Trifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16431036