9-(3,4-Dimethoxy-phenyl)-8-H-furo(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6-one
PubChem CID: 122805
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| Compound Synonyms | Retrochinensin, 5707-96-0, FPB7483LCY, NSC 254665, NSC254665, UNII-FPB7483LCY, NSC-254665, CHEMBL440125, 9-(3,4-Dimethoxy-phenyl)-8-H-furo(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6-one, 5-(3,4-dimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 9-(3,4-DIMETHOXYPHENYL)FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(8H)-ONE, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(8H)-ONE, 9-(3,4-DIMETHOXYPHENYL)-, NAPHTHO(2,3-D)-1,3-DIOXOLE-6-CARBOXYLIC ACID, 8-(3,4-DIMETHOXYPHENYL)-7-(HYDROXYMETHYL)-, .GAMMA.-LACTONE, 5-(3,4-dimethoxyphenyl)-6H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, 9-(3,4-Dimethoxy-phenyl)-8-H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, DTXSID80972539, BDBM50280960, NCI60_002042, 5-(3,4-dimethoxyphenyl)-6H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one, 9-(3,4-Dimethoxy-phenyl)-8H-furo[3'',4'':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-(3,4-Dimethoxyphenyl)-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one, NAPHTHO(2,3-D)-1,3-DIOXOLE-6-CARBOXYLIC ACID, 8-(3,4-DIMETHOXYPHENYL)-7-(HYDROXYMETHYL)-, GAMMA-LACTONE |
|---|---|
| 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 | CC1CCC2C1CC1CC3CCCC3CC1C2C1CCCCC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))))ccCOC=O)c5ccc9ccOCOc5c9 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CC3OCOC3CC1C2C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3,4-dimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H16O6 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1cc3c(cc1c2-c1ccccc1)OCO3 |
| Inchi Key | YYPFAIGJJDNPII-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | retrochinensin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cOC |
| Compound Name | 9-(3,4-Dimethoxy-phenyl)-8-H-furo(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6-one |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H16O6/c1-23-16-4-3-11(6-17(16)24-2)20-13-8-19-18(26-10-27-19)7-12(13)5-14-15(20)9-25-21(14)22/h3-8H,9-10H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2COC5=O)OCO4)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 Justicia Diffusa (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Justicia Japonica (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Justicia Prostrata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084; ISBN:9788185042114