(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid
PubChem CID: 101639422
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDKXJGREMRAESV-FWDXKVTKSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.23 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.302 |
| Compound Name | (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.905984078260869 |
| Inchi | InChI=1S/C16H18O7/c17-10-4-1-9(2-5-10)3-6-11(18)14-12(19)7-16(23,15(21)22)8-13(14)20/h1-6,12-14,17,19-20,23H,7-8H2,(H,21,22)/b6-3+/t12-,13-,14?,16?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients