(9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID: 167687
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| Compound Synonyms | Collinusin, 17990-72-6, (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one, DTXSID50170883, (+)-9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, 9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one |
|---|---|
| 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 | CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccC[C@H]COC=O)C5=Cc9cc%13OC)))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3ccccc3C(c3ccc4c(c3)OCO4)=C12 |
| Inchi Key | TYNZRPOBMSNIAX-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | collinusin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(c)=C1CCOC1=O, cOC |
| Compound Name | (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C[C@H]3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Cleistanthus Collinus (Plant) Rel Props:Reference:ISBN:9788185042114