6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
PubChem CID: 14259055
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| Compound Synonyms | 76960-88-8, 6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, NCGC00384746-01!6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C=CCcccccCCCO)C)C))O)))ccc6oc%10=O)))))OC))))))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | JMIHHZJRBXJKLS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | swietenocoumarin i |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, c=O, cOC, coc |
| Compound Name | 6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| 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/C20H26O5/c1-7-19(2,3)14-9-12-8-13(10-17(21)20(4,5)23)15(24-6)11-16(12)25-18(14)22/h7-9,11,17,21,23H,1,10H2,2-6H3 |
| Smiles | CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)CC(C(C)(C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114