(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-carboxylic acid
PubChem CID: 76317956
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| Compound Synonyms | CHEMBL3120617 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (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-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | True |
| Molecular Formula | C17H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZDAUTWTNKAFSV-NIQOAUNZSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 382.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6953346444444444 |
| Inchi | InChI=1S/C17H18O10/c18-9-3-1-8(5-10(9)19)2-4-13(21)25-7-12-15-14(22)11(20)6-17(26-12,27-15)16(23)24/h1-5,11-12,14-15,18-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,15-,17+/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)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients