methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate

C20H20O8 — CID 177249033

IUPACmethyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O8/c1-11(20(26)27-2)19(13-5-7-15(22)17(24)10-13)28-18(25)8-4-12-3-6-14(21)16(23)9-12/h3-11,19,21-24H,1-2H3/b8-4+
InChIKeyYOGZMKKMKSNCGA-XBXARRHUSA-N
MW388.37 g/mol
LogP2.62
Rot. Bonds6

About methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate

methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate (PubChem CID 177249033) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
PubChem CID177249033
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O8/c1-11(20(26)27-2)19(13-5-7-15(22)17(24)10-13)28-18(25)8-4-12-3-6-14(21)16(23)9-12/h3-11,19,21-24H,1-2H3/b8-4+
InChIKeyYOGZMKKMKSNCGA-XBXARRHUSA-N
XLogP2.62
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.62
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

[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
(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
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
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
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
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate?
The IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate (CID 177249033) is methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate is COC(=O)C(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate?
The InChIKey is YOGZMKKMKSNCGA-XBXARRHUSA-N. The full InChI is InChI=1S/C20H20O8/c1-11(20(26)27-2)19(13-5-7-15(22)17(24)10-13)28-18(25)8-4-12-3-6-14(21)16(23)9-12/h3-11,19,21-24H,1-2H3/b8-4+.
What are the key properties of methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate?
methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate has a molecular weight of 388.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate is sourced from PubChem (CID 177249033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).