(7S,8R)-7,8-Dihydro-8-hydroxy-4-methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one
PubChem CID: 101995282
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| Compound Synonyms | Coriandrone E, (7S,8R)-7,8-Dihydro-8-hydroxy-4-methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 177795-34-5, (7S,8R)-7,8-Dihydro-8-hydroxy-4-methoxy-7-methyl-5H-furo(2,3-g)(2)benzopyran-5-one, CHEBI:172489, DTXSID301131732, (7S,8R)-8-hydroxy-4-methoxy-7-methyl-7,8-dihydrouro[2,3-g]isochromen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COccC=O)O[C@H][C@@H]c6ccc%10cco5)))))))O))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CC3OCCC3CC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,8R)-8-hydroxy-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O5 |
| Scaffold Graph Node Bond Level | O=C1OCCc2cc3occc3cc21 |
| Inchi Key | FDLXWTAXBWPMFB-KGFZYKRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | coriandrone e |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cOC, coc |
| Compound Name | (7S,8R)-7,8-Dihydro-8-hydroxy-4-methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3/t6-,11-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=CC3=C(C=CO3)C(=C2C(=O)O1)OC)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 Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788171360536