Oxalicumone C
PubChem CID: 122399807
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| Compound Synonyms | Oxalicumone C, methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxochromen-2-yl]propanoate, Methyl 3-(5-hydroxy-3-((1S)-1-hydroxy-2-methoxy-2-oxoethyl)-7-methyl-4-oxo-4H-chromen-2-yl)propanoic acid, methyl 3-(5-hydroxy-3-((1S)-1-hydroxy-2-methoxy-2-oxoethyl)-7-methyl-4-oxochromen-2-yl)propanoate, Methyl 3-{5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxo-4H-chromen-2-yl}propanoic acid, CHEBI:204152 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxochromen-2-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDTXOMFNSOSPQZ-INIZCTEOSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.85 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.382 |
| Compound Name | Oxalicumone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5957026 |
| Inchi | InChI=1S/C17H18O8/c1-8-6-9(18)13-11(7-8)25-10(4-5-12(19)23-2)14(15(13)20)16(21)17(22)24-3/h6-7,16,18,21H,4-5H2,1-3H3/t16-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC(=C(C2=O)[C@@H](C(=O)OC)O)CCC(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients