(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-carboxylic acid
PubChem CID: 76325290
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| Compound Synonyms | CHEMBL3120616 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C26H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIILNOCOQHUXGJ-URUDAUBQSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.52 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.462 |
| Compound Name | (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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7220753076923088 |
| Inchi | InChI=1S/C26H24O13/c27-15-5-1-13(9-17(15)29)3-7-21(31)36-12-20-24-23(33)19(11-26(38-20,39-24)25(34)35)37-22(32)8-4-14-2-6-16(28)18(30)10-14/h1-10,19-20,23-24,27-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,24-,26+/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)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