(3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol
PubChem CID: 101277405
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| Compound Synonyms | SCHEMBL26679511 |
|---|---|
| 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@]CO[C@@H][C@H]5CO[C@@]8O)cccccc6)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 | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Inchi Key | WQZHIPWFEKLEJM-AQWZQNETSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | arboreol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1, c[C@](C)(O)OC |
| Compound Name | (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-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/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20+/m1/s1 |
| Smiles | C1[C@@H]2[C@H](OC[C@@]2([C@@](O1)(C3=CC4=C(C=C3)OCO4)O)O)C5=CC6=C(C=C5)OCO6 |
| 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 Gmelina Arborea (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084