(3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 101916322
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6OC)))))C[C@H]COC=O)/C/5=Ccccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O6 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1=Cc1ccc2c(c1)OCO2 |
| Inchi Key | GVNUFBXIXQNOCF-CRNMQVKPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | suchilactone, suchilactone(2-piperonylidene-3-veratryl-3δ-γ-butyrolactone) |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C1/CCOC1=O, c1cOCO1, cOC |
| Compound Name | (3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-/t15-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]\2COC(=O)/C2=C\C3=CC4=C(C=C3)OCO4)OC |
| 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 Polygala Arvensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Reference:ISBN:9788172360818