(3R,4R)-3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
PubChem CID: 100935372
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | O=COC[C@@H][C@@H]5Ccccccc6)OCO5))))))))O)))CcccOCOc5cc9O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2 |
| Inchi Key | FQOAFBZCAGMDDR-QZQNXRISSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-hydroxyhinokinin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, c1cOCO1, cO |
| Compound Name | (3R,4R)-3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O8/c21-13-6-17-16(27-9-28-17)5-11(13)3-12-7-24-20(23)18(12)19(22)10-1-2-14-15(4-10)26-8-25-14/h1-2,4-6,12,18-19,21-22H,3,7-9H2/t12-,18+,19?/m0/s1 |
| Smiles | C1[C@@H]([C@@H](C(=O)O1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4O)OCO5 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461