6,8-dihydroxy-7-[(2S,4R)-4-methoxy-5-oxooxolan-2-yl]-3-methylisochromen-1-one
PubChem CID: 90470500
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3CCCC(C)C3C2)C1 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CO[C@@H]C[C@H]OC5=O)))ccO)cccc6O))c=O)occ6)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3CCOC(O)C3C2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6,8-dihydroxy-7-[(2S,4R)-4-methoxy-5-oxooxolan-2-yl]-3-methylisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccc3ccoc(=O)c3c2)O1 |
| Inchi Key | RIGNEELUCYJHBN-VHSXEESVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | canescin |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, c=O, cO, coc |
| Compound Name | 6,8-dihydroxy-7-[(2S,4R)-4-methoxy-5-oxooxolan-2-yl]-3-methylisochromen-1-one |
| Exact Mass | 306.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.27 |
| 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/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3/t9-,10+/m0/s1 |
| Smiles | CC1=CC2=CC(=C(C(=C2C(=O)O1)O)[C@@H]3C[C@H](C(=O)O3)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 Convallaria Majalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279