Decaspirone A
PubChem CID: 16099371
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| Compound Synonyms | decaspirone A, (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,5,8,8a-tetrahydronaphthalene]-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,5,8,8a-tetrahydronaphthalene)-1'-one, CHEMBL465749, CHEBI:212595, 920516-05-8 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| 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,5,8,8a-tetrahydronaphthalene]-1'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLKZNSIXLPVPBZ-JUUKFZBDSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.629 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.375 |
| Compound Name | Decaspirone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4246266000000003 |
| Inchi | InChI=1S/C20H16O5/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/h1-10,12,14,18-19,21,23H/t12-,14+,18-,19+/m0/s1 |
| Smiles | C1=CC2=C3C(=C1)OC4(C=CC(=O)[C@H]5[C@H]4[C@@H](C=C[C@@H]5O)O)OC3=CC=C2 |
| 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