methyl (1S,2R,3R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID: 76317955
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| Compound Synonyms | CHEMBL3120613 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2R,3R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C27H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPEXGVHZLLUVIL-DRFCQJSBSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.004 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.308 |
| Compound Name | methyl (1S,2R,3R,5S,7R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.945250400000002 |
| Inchi | InChI=1S/C27H26O13/c1-36-26(35)27-12-20(38-23(33)9-5-15-3-7-17(29)19(31)11-15)24(34)25(40-27)21(39-27)13-37-22(32)8-4-14-2-6-16(28)18(30)10-14/h2-11,20-21,24-25,28-31,34H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,25-,27+/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)OC(=O)/C=C/C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients