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

C21H22O7 — CID 177249030

IUPACmethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C21H22O7/c1-21(2,20(26)27-3)19(14-6-8-15(22)9-7-14)28-18(25)11-5-13-4-10-16(23)17(24)12-13/h4-12,19,22-24H,1-3H3/b11-5+
InChIKeyHTYYUMPQDNRNMM-VZUCSPMQSA-N
MW386.40 g/mol
LogP3.30
Rot. Bonds6

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

methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 177249030) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID177249030
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Namemethyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C21H22O7/c1-21(2,20(26)27-3)19(14-6-8-15(22)9-7-14)28-18(25)11-5-13-4-10-16(23)17(24)12-13/h4-12,19,22-24H,1-3H3/b11-5+
InChIKeyHTYYUMPQDNRNMM-VZUCSPMQSA-N
XLogP3.30
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
CID 177249033
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
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-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid
CID 16735596
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate (CID 177249030) is methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is HTYYUMPQDNRNMM-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H22O7/c1-21(2,20(26)27-3)19(14-6-8-15(22)9-7-14)28-18(25)11-5-13-4-10-16(23)17(24)12-13/h4-12,19,22-24H,1-3H3/b11-5+.
What are the key properties of methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate?
methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 386.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 177249030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).