2H-1-Benzopyran-2-one, 6-methoxy-7-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-
PubChem CID: 630669
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lasiocephalin, VBINWHFILLFRGB-UHFFFAOYSA-N, 2H-1-Benzopyran-2-one, 6-methoxy-7-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CC3CCC4CCC(C)CC4C3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10Occcccc6)oc=O)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CCC4CCC(O)OC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-7-(2-oxochromen-7-yl)oxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H12O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3ccc4ccc(=O)oc4c3)cc2o1 |
| Inchi Key | VBINWHFILLFRGB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lasiocephalin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, cOc, coc |
| Compound Name | 2H-1-Benzopyran-2-one, 6-methoxy-7-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- |
| Exact Mass | 336.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.3 |
| 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/C19H12O6/c1-22-16-8-12-4-7-19(21)25-15(12)10-17(16)23-13-5-2-11-3-6-18(20)24-14(11)9-13/h2-10H,1H3 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4 |
| 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 Gnidia Glauca (Plant) Rel Props:Reference:ISBN:9770972795006