Cimiracemate C
PubChem CID: 5315877
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| Compound Synonyms | Cimiracemate C, UNII-40OO88SKHP, 40OO88SKHP, 488804-01-9, 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-3-methoxy-2-oxopropyl ester, (2E)-(-)-, Q27258339 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-(3,4-dihydroxyphenyl)-3-methoxy-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHXPHFPEBKXQNH-XBXARRHUSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.297 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.296 |
| Compound Name | Cimiracemate C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.508249257142857 |
| Inchi | InChI=1S/C20H20O8/c1-26-18-7-3-12(9-16(18)23)4-8-19(25)28-11-17(24)20(27-2)13-5-6-14(21)15(22)10-13/h3-10,20-23H,11H2,1-2H3/b8-4+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)C(C2=CC(=C(C=C2)O)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients