(7S)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one
PubChem CID: 14134312
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| 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 | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COccC=O)O[C@H]Cc6ccc%10cco5))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CC3OCCC3CC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O4 |
| Scaffold Graph Node Bond Level | O=C1OCCc2cc3occc3cc21 |
| Inchi Key | LJCCQQNTPLPSNX-ZETCQYMHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7,8-dihydro-4-methoxy-7-methyl-5h-furo[2,3-g]benzopyran-5-one (dihydro-coriandrin), dihydrocoriandrin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC, coc |
| Compound Name | (7S)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| 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/C13H12O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-4,6-7H,5H2,1-2H3/t7-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C=CO3)C(=C2C(=O)O1)OC |
| 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 Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145