Decaspirone E
PubChem CID: 16099374
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| Compound Synonyms | decaspirone E, [(1S,4R,4aS,8aS)-4-hydroxy-8-oxospiro[1,4,4a,8a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate, ((1S,4R,4aS,8aS)-4-hydroxy-8-oxospiro(1,4,4a,8a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene)-1-yl) acetate, (4AS,5S,8R,8as)-8-hydroxy-4-oxo-4a,5,8,8a-tetrahydro-4H-2',4'-dioxaspiro(naphthalene-1,3'-tricyclo(7.3.1.0,)tridecane)-1'(12'),5',7',9'(13'),10'-pentaen-5-yl acetic acid, (4AS,5S,8R,8as)-8-hydroxy-4-oxo-4a,5,8,8a-tetrahydro-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0,]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-5-yl acetic acid, CHEMBL463696, CHEBI:215816, 920516-11-6 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4R,4aS,8aS)-4-hydroxy-8-oxospiro[1,4,4a,8a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCGPNYQDRSFKQN-VAKZPMALSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.802 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.803 |
| Compound Name | Decaspirone E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8869417142857148 |
| Inchi | InChI=1S/C22H18O6/c1-12(23)26-16-9-8-15(25)21-20(16)14(24)10-11-22(21)27-17-6-2-4-13-5-3-7-18(28-22)19(13)17/h2-11,15-16,20-21,25H,1H3/t15-,16+,20-,21-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C=C[C@H]([C@@H]2[C@@H]1C(=O)C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Cantoniensis (Plant) Rel Props:Source_db:cmaup_ingredients