2-(2-Hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-9-ol
PubChem CID: 14583241
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| 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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccO)c-cccccc6CCc%10c%14)))))CCO5)CO)C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCOC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1c-2ccc2c1CCO2 |
| Inchi Key | RJZSPFLLKPIMGP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | spiranthol c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 2-(2-Hydroxypropan-2-yl)-7-methoxy-2,3,4,5-tetrahydronaphtho[2,1-e][1]benzofuran-9-ol |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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/C20H22O4/c1-20(2,22)18-10-15-13-5-4-11-8-12(23-3)9-16(21)19(11)14(13)6-7-17(15)24-18/h6-9,18,21-22H,4-5,10H2,1-3H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2CCC4=C3C(=CC(=C4)OC)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145