Decaspirone C
PubChem CID: 16099376
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| Compound Synonyms | decaspirone C, (4'aS,5'R,8'S,8'aS)-5',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,6,7,8,8a-hexahydronaphthalene]-1'-one, (4'aS,5'R,8'S,8'aS)-5',8'-dihydroxyspiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,6,7,8,8a-hexahydronaphthalene)-1'-one, CHEMBL465142, CHEBI:227584, 920516-08-1 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4'aS,5'R,8'S,8'aS)-5',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,6,7,8,8a-hexahydronaphthalene]-1'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNGBJYHHQABICI-JUUKFZBDSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.777 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.846 |
| Compound Name | Decaspirone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6450258000000004 |
| Inchi | InChI=1S/C20H18O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,9-10,12,14,18-19,21,23H,7-8H2/t12-,14+,18-,19+/m0/s1 |
| Smiles | C1C[C@H]([C@@H]2[C@@H]([C@H]1O)C(=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