1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)-
PubChem CID: 22295076
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| Compound Synonyms | VXWBNPSAWLNEKD-ZCFIWIBFSA-N, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)-, 8-Hydroxy-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccC[C@@H]C)OC=O)c6cc%10OC)))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-8-hydroxy-6,7-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O5 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | VXWBNPSAWLNEKD-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kigelin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)- |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| 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/C12H14O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h5-6,13H,4H2,1-3H3/t6-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C(=O)O1)O)OC)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 Kigelia Africana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481