methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID: 76321671
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| Compound Synonyms | CHEMBL3120614 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C18H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUFROMHZRKJTJG-CKVBUWGNSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.965 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.155 |
| Compound Name | methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9120290285714292 |
| Inchi | InChI=1S/C18H20O10/c1-25-17(24)18-7-12(21)15(23)16(28-18)13(27-18)8-26-14(22)5-3-9-2-4-10(19)11(20)6-9/h2-6,12-13,15-16,19-21,23H,7-8H2,1H3/b5-3+/t12-,13-,15-,16-,18+/m1/s1 |
| Smiles | COC(=O)[C@]12C[C@H]([C@H]([C@H](O1)[C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients