3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol
PubChem CID: 185186
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| Compound Synonyms | Crotmarine, 92662-85-6, 3-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol, 3-(6-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-yl)chroman-7-ol, 3-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-7-ol, DTXSID40919021, LMPK12080005, 3-[6-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 |
| Np Classifier Class | Isoflavanones, Pterocarpan |
| Deep Smiles | CC=C)COccC5)cccc6)O))CCOccC6)cccc6)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2OCC(C3CCC4OCCC4C3)CC2C1 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(c1ccc3c(c1)CCO3)CO2 |
| Inchi Key | QSBNBPUPUBDYQE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | crotmarine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, cO, cOC |
| Compound Name | 3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O4/c1-11(2)18-7-13-6-16(17(22)9-20(13)24-18)14-5-12-3-4-15(21)8-19(12)23-10-14/h3-4,6,8-9,14,18,21-22H,1,5,7,10H2,2H3 |
| Smiles | CC(=C)C1CC2=CC(=C(C=C2O1)O)C3CC4=C(C=C(C=C4)O)OC3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Reference:ISBN:9770972795006