methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
PubChem CID: 162927699
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCNGYPFWHGRPSJ-XUMWYHAOSA-N |
| Fcsp3 | 0.44 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (2R,3'R,6'S)-3'-benzoyloxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.961162800000001 |
| Inchi | InChI=1S/C25H28O5/c1-16-10-13-21(29-23(27)17-8-6-5-7-9-17)24(2,3)25(16)15-19-14-18(22(26)28-4)11-12-20(19)30-25/h5-9,11-12,14,16,21H,10,13,15H2,1-4H3/t16-,21+,25+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C([C@@]12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Source_db:cmaup_ingredients