Isolintetralin
PubChem CID: 101241675
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| Compound Synonyms | Isolintetralin, (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole, 145459-30-9, AKOS040735804, FS-7479 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CC4CCCC4CC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@@H][C@@H]COC)))Ccc[C@H]6cccccc6)OC)))OC)))))))cccc6)OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CC4OCOC4CC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 |
| Inchi Key | MMIPPOIFVHVHAK-JTUHZDRVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isolintetralin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cOC |
| Compound Name | Isolintetralin |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| 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/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1 |
| Smiles | COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
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