[(7R)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID: 145958827
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| Compound Synonyms | CHEMBL4164892 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7R)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGOXJZCOJNNOTE-FQEVSTJZSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.298 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.256 |
| Compound Name | [(7R)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.080610200000001 |
| Inchi | InChI=1S/C20H26O7/c1-12(2)5-18(22)26-9-14-8-25-10-16-15(14)7-17(21)20(16,24)11-27-19(23)6-13(3)4/h7-8,10,12-13,24H,5-6,9,11H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=COC=C2C1=CC(=O)[C@@]2(COC(=O)CC(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients