7-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6-methoxychromen-2-one
PubChem CID: 11185914
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10OCCCOC))C)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2-hydroxy-3-methoxy-3-methylbutoxy)-6-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | FGRJIXKDQBFFIZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | virgatol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cOC, coc |
| Compound Name | 7-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6-methoxychromen-2-one |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| 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/C16H20O6/c1-16(2,20-4)14(17)9-21-13-8-11-10(7-12(13)19-3)5-6-15(18)22-11/h5-8,14,17H,9H2,1-4H3 |
| Smiles | CC(C)(C(COC1=C(C=C2C=CC(=O)OC2=C1)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:ISBN:9788172363093