(Q105150790)

English

ethyl 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate

group of stereoisomers with the chemical formula C₁₈H₂₂O₉

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Statements

group of stereoisomers

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alkyl caffeate ester

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alkyl caffeate ester

382.12638228399993 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₈H₂₂O₉

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canonical SMILES

O=C(OC1CC(O)(C(=O)OCC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2

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isomeric SMILES

CCOC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1

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based on heuristic

inferred from InChI

Identifiers

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+

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LEUHYTKFUDEERH-GQCTYLIASA-N

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1 reference

matched by identifier from

LEUHYTKFUDEERH-GQCTYLIASA-N

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