methyl (2R)-3-[2-(3,4-dihydroxybenzoyl)-4,5-dihydroxyphenyl]-2-hydroxypropanoate
PubChem CID: 162912311
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-3-[2-(3,4-dihydroxybenzoyl)-4,5-dihydroxyphenyl]-2-hydroxypropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMDGUXGKMUQMRK-OAHLLOKOSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.24 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.664 |
| Compound Name | methyl (2R)-3-[2-(3,4-dihydroxybenzoyl)-4,5-dihydroxyphenyl]-2-hydroxypropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8281034000000003 |
| Inchi | InChI=1S/C17H16O8/c1-25-17(24)15(22)6-9-5-13(20)14(21)7-10(9)16(23)8-2-3-11(18)12(19)4-8/h2-5,7,15,18-22H,6H2,1H3/t15-/m1/s1 |
| Smiles | COC(=O)[C@@H](CC1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients