2-O-(trans-caffeoyl)malic acid 1-methyl ester
PubChem CID: 101957854
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| Compound Synonyms | CHEMBL4552174, SCHEMBL19538240, 2-O-(trans-caffeoyl)malic acid 1-methyl ester |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C14H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLZMDDCORPZINI-HWKANZROSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -1.101 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.272 |
| Compound Name | 2-O-(trans-caffeoyl)malic acid 1-methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 310.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0296177818181818 |
| Inchi | InChI=1S/C14H14O8/c1-21-14(20)11(7-12(17)18)22-13(19)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-16H,7H2,1H3,(H,17,18)/b5-3+ |
| Smiles | COC(=O)C(CC(=O)O)OC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients