9-(3-Methylbut-2-enyl)furo[3,2-g]chromen-7-one
PubChem CID: 71439313
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CC=CCccoccc5ccc9oc=O)cc6)))))))))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | QDZRRYXCAAHVGW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | swietenocoumarin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, coc |
| Compound Name | 9-(3-Methylbut-2-enyl)furo[3,2-g]chromen-7-one |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| 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/C16H14O3/c1-10(2)3-5-13-15-12(7-8-18-15)9-11-4-6-14(17)19-16(11)13/h3-4,6-9H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084