(1S,2R,3R,5S,7R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID: 76325289
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| Compound Synonyms | CHEMBL3120615 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,3R,5S,7R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C35H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPVCWMQBMFERJA-DWMFLUGQSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.856 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.746 |
| Compound Name | (1S,2R,3R,5S,7R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 706.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 706.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.725352270588237 |
| Inchi | InChI=1S/C35H30O16/c36-21-7-1-18(13-24(21)39)4-10-29(42)47-17-28-33-32(49-31(44)12-6-20-3-9-23(38)26(41)15-20)27(16-35(50-28,51-33)34(45)46)48-30(43)11-5-19-2-8-22(37)25(40)14-19/h1-15,27-28,32-33,36-41H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32-,33+,35+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]2[C@H](O[C@@]1(O2)C(=O)O)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients