9-[(3,3-Dimethyloxiran-2-yl)methyl]furo[3,2-g]chromen-7-one
PubChem CID: 71439314
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3C(CC3CC3)C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cCCOC3C)C)))))ccc6)cco5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3C(CC3CO3)C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[(3,3-dimethyloxiran-2-yl)methyl]furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3c(CC3CO3)c2o1 |
| Inchi Key | AVWKADSPKOONAC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | swietenocoumarin c |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, c=O, coc |
| Compound Name | 9-[(3,3-Dimethyloxiran-2-yl)methyl]furo[3,2-g]chromen-7-one |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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/C16H14O4/c1-16(2)12(20-16)8-11-14-10(5-6-18-14)7-9-3-4-13(17)19-15(9)11/h3-7,12H,8H2,1-2H3 |
| Smiles | CC1(C(O1)CC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)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