(3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy-4,5-Bis(Oxidanyl)cyclohexene-1-Carboxylic Acid
PubChem CID: 71447328
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| Compound Synonyms | (3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy-4,5-Bis(Oxidanyl)cyclohexene-1-Carboxylic Acid, 4KE, 6TO |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKLFKFQUYFROPV-ADMZAUMBSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.544 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.136 |
| Compound Name | (3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy-4,5-Bis(Oxidanyl)cyclohexene-1-Carboxylic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0542848782608694 |
| Inchi | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients