(3aS,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
PubChem CID: 138112870
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | O[C@]COC[C@@]5O)COC8cccccc6)OCO5))))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Inchi Key | IPWXMGAKBVCNDA-GUMHCPJTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | wodeshiol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1 |
| Compound Name | (3aS,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O8/c21-19-7-24-18(12-2-4-14-16(6-12)28-10-26-14)20(19,22)8-23-17(19)11-1-3-13-15(5-11)27-9-25-13/h1-6,17-18,21-22H,7-10H2/t17?,18?,19-,20-/m0/s1 |
| Smiles | C1[C@@]2(C(OC[C@@]2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6)O |
| 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 Cleistanthus Collinus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114