(4R,4'R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
PubChem CID: 102316529
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3(CCC4CC43)CCC12 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=C[C@@]C)C[C@@]OCCC5O3))C))))Occ6c=O)occ6cC)ccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3(CCC12)OCC1OC13 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,4'R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2c1CCC1(OCC3OC31)O2 |
| Inchi Key | AWNULKZWGIHZJH-ZUPWUQBJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cycloethuliacoumarin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cO[C@@]1(C)OCC2(C)OC21, coc |
| Compound Name | (4R,4'R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17?,18-,19?,20+/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@]4(C[C@]3(C)C=C)C5C(O5)(CO4)C |
| 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 Ethulia Conyzoides (Plant) Rel Props:Reference:ISBN:9788185042084