(2S,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
PubChem CID: 15376404
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3(CCC3)CCC12 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=C[C@@]C)C[C@]Occ6c=O)occ6cC)ccc6)))))))))))OC[C@@H]4O))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3(CCO3)CCC12 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2c1CCC1(CCO1)O2 |
| Inchi Key | WEPZBXOVWNYLTR-IHPCNDPISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoethuliacoumarin b |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, c=O, cO[C@]1(C)CCO1, coc |
| Compound Name | (2S,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O5/c1-6-19(5)10-20(17(22)18(3,4)25-20)24-15-13-11(2)8-7-9-12(13)23-16(21)14(15)19/h6-9,17,22H,1,10H2,2-5H3/t17-,19-,20-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@]4(C[C@]3(C)C=C)[C@H](C(O4)(C)C)O |
| 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 Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042114