CID 90662094
PubChem CID: 90662094
Connections displayed (default: 10).
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| Compound Synonyms | Levatin, 140670-84-4, CHEMBL2374350, FS-7005, (1R,5S,5'S,6S,9R)-5'-(furan-3-yl)-4-methylidenespiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2',11-dione |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,5'S,6S,9R)-5'-(furan-3-yl)-4-methylidenespiro[10-oxatricyclo[7.2.1.01,6]dodecane-5,3'-oxolane]-2',11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNKJMPBJRRFBEL-UJYOZEIHSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.409 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.349 |
| Compound Name | CID 90662094 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2744234666666676 |
| Inchi | InChI=1S/C19H20O5/c1-11-4-6-18-8-13(23-16(18)20)2-3-15(18)19(11)9-14(24-17(19)21)12-5-7-22-10-12/h5,7,10,13-15H,1-4,6,8-9H2/t13-,14+,15+,18-,19-/m1/s1 |
| Smiles | C=C1CC[C@@]23C[C@@H](CC[C@@H]2[C@@]14C[C@H](OC4=O)C5=COC=C5)OC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lactuca Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients