(4Z)-3-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-ol
PubChem CID: 101316884
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | OCOC/C=Ccccccc6)OCO5)))))))))/C5Ccccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-3-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | C(=C1COCC1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 |
| Inchi Key | RQGZJVFHVYJECB-LHHJGKSTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | acanthotoxin |
| Esol Class | Soluble |
| Functional Groups | COC(C)O, c/C=C(/C)C, c1cOCO1 |
| Compound Name | (4Z)-3-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-ol |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-5,7-8,15,20-21H,6,9-11H2/b14-5+ |
| Smiles | C1/C(=C\C2=CC3=C(C=C2)OCO3)/C(C(O1)O)CC4=CC5=C(C=C4)OCO5 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:ISBN:9788172360818