Lintetralin
PubChem CID: 11361584
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| Compound Synonyms | Lintetralin, 5-[(1R,2S,3S)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzodioxole, (-)-Lintetralin, 5-((1R,2S,3S)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxole, 73231-44-4 |
|---|---|
| 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 | C1CC2CCC(C3CCCC4CCCCC43)CC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@H]CcccOC))ccc6[C@H][C@@H]%10COC))))cccccc6)OCO5)))))))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[(1R,2S,3S)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-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 | c1ccc2c(c1)CCCC2c1ccc2c(c1)OCO2 |
| Inchi Key | WBJMMHMEDGPCCD-JTUHZDRVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | lintetralin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cOC |
| Compound Name | Lintetralin |
| 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/c1-24-11-16-7-15-9-20(26-3)21(27-4)10-17(15)23(18(16)12-25-2)14-5-6-19-22(8-14)29-13-28-19/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1 |
| Smiles | COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC4=C(C=C3)OCO4)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461