7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-4-(3-methyl-2-butenyl)-
PubChem CID: 625070
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| Compound Synonyms | 10523-54-3, 9-methoxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one, 6-Hydroxy-7-methoxy-4-(3-methyl-2-butenyl)-5-benzofuranacrylic acid delta-lactone, Alloimperatorin methyl ether, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-4-(3-methyl-2-butenyl)-, Methyl ether of alloimperatorin, IJGVCIJASVIUAA-UHFFFAOYSA-N, DTXSID101156269, 5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-4-(3-methyl-2-butenyl)-, .delta.-lactone, 9-Methoxy-4-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #, 9-Methoxy-4-(3-methyl-2-buten-1-yl)-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COccoc=O)ccc6ccc%10occ5)))))CC=CC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | IJGVCIJASVIUAA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | alloimperatorin methyl, alloimperatorin methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | 7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-4-(3-methyl-2-butenyl)- |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| 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/C17H16O4/c1-10(2)4-5-11-12-6-7-14(18)21-16(12)17(19-3)15-13(11)8-9-20-15/h4,6-9H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)C |
| 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 Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042114