Decaspirone B
PubChem CID: 16099372
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| Compound Synonyms | decaspirone B, [(1'S,4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate, ((1'S,4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydro-1H-naphthalene)-1'-yl) acetate, (4S,4AR,5S,8R,8as)-4,8-dihydroxy-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, (4S,4AR,5S,8R,8as)-4,8-dihydroxy-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, CHEMBL465141, CHEBI:207636, 920516-06-9 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1'S,4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRGSTJNRJXFGJS-NUJXGAOPSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.464 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.943 |
| Compound Name | Decaspirone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.867940914285715 |
| Inchi | InChI=1S/C22H20O6/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/h2-11,14-16,20-21,24-25H,1H3/t14-,15+,16-,20+,21+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=C[C@H]([C@@H]2[C@@H]1[C@H](C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O)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