[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C18H16O8 — CID 57344911

IUPAC[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O8/c1-25-18(24)17(11-4-6-13(20)15(22)9-11)26-16(23)7-3-10-2-5-12(19)14(21)8-10/h2-9,17,19-22H,1H3/b7-3+
InChIKeyAEPGQCKLPMPTCA-XVNBXDOJSA-N
MW360.32 g/mol
LogP1.98
Rot. Bonds5

About [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 57344911) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID57344911
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O8/c1-25-18(24)17(11-4-6-13(20)15(22)9-11)26-16(23)7-3-10-2-5-12(19)14(21)8-10/h2-9,17,19-22H,1H3/b7-3+
InChIKeyAEPGQCKLPMPTCA-XVNBXDOJSA-N
XLogP1.98
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
CID 177249033
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate
CID 177249030
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
dimethyl (4S,5S,6R)-4,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6-dihydroxyhept-2-enedioate
CID 162951795
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 57344911) is [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is AEPGQCKLPMPTCA-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H16O8/c1-25-18(24)17(11-4-6-13(20)15(22)9-11)26-16(23)7-3-10-2-5-12(19)14(21)8-10/h2-9,17,19-22H,1H3/b7-3+.
What are the key properties of [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 360.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 57344911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).