methyl (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-carboxylate
PubChem CID: 76314389
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| Compound Synonyms | CHEMBL3120612 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVGPKGBIBDXVHF-KUTJCUPUSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.317 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.243 |
| Compound Name | methyl (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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 720.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.949197046153848 |
| Inchi | InChI=1S/C36H32O16/c1-47-35(46)36-17-28(49-31(44)12-6-20-3-9-23(38)26(41)15-20)33(50-32(45)13-7-21-4-10-24(39)27(42)16-21)34(52-36)29(51-36)18-48-30(43)11-5-19-2-8-22(37)25(40)14-19/h2-16,28-29,33-34,37-42H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33-,34+,36+/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)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