[(1R,3R,5E,10S)-10-hydroxy-6,10-dimethyl-4,9-dioxo-3-propan-2-ylcyclodec-5-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 11462721
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| Compound Synonyms | CHEMBL512002 |
|---|---|
| Topological Polar Surface Area | 93.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,5E,10S)-10-hydroxy-6,10-dimethyl-4,9-dioxo-3-propan-2-ylcyclodec-5-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTTHQGPLWSYZEC-YSLIMBMKSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.771 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.519 |
| Compound Name | [(1R,3R,5E,10S)-10-hydroxy-6,10-dimethyl-4,9-dioxo-3-propan-2-ylcyclodec-5-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.956814800000001 |
| Inchi | InChI=1S/C20H30O6/c1-11(2)14-10-17(25-18(23)20(6)13(4)26-20)19(5,24)16(22)8-7-12(3)9-15(14)21/h9,11,13-14,17,24H,7-8,10H2,1-6H3/b12-9+/t13-,14-,17-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2C[C@@H](C(=O)/C=C(/CCC(=O)[C@@]2(C)O)\C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients