ethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID: 5317239
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | True |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEUHYTKFUDEERH-GQCTYLIASA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 7.0 |
| Compound Name | ethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.083207444444445 |
| Inchi | InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+ |
| Smiles | CCOC(=O)C1(CC(C(C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Bournei (Plant) Rel Props:Source_db:cmaup_ingredients