(-)-Idesolide
PubChem CID: 45142131
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| Compound Synonyms | (-)-IDESOLIDE, dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro(6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene)-1',3a-dicarboxylate, dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate, CHEMBL2385169 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C16H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMWOPTLOKFKJEC-KLHDSHLOSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.667 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.077 |
| Compound Name | (-)-Idesolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 340.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2152335999999995 |
| Inchi | InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m1/s1 |
| Smiles | COC(=O)[C@@]1(C=CCC[C@@]12O[C@@]3(CCC=C[C@@]3(O2)C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Idesia Polycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all