[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate

C22H22O8 — CID 58223730

IUPAC[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C22H22O8/c1-14-10-15(2-6-18(14)24)5-9-22(28)30-17(12-23)13-29-21(27)8-4-16-3-7-19(25)20(26)11-16/h2-11,17,23-26H,12-13H2,1H3/b8-4+,9-5+
InChIKeyDEVGHPLSHDBEGR-KBXRYBNXSA-N
MW414.41 g/mol
LogP2.29
Rot. Bonds8

About [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate

[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate (PubChem CID 58223730) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
PubChem CID58223730
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C22H22O8/c1-14-10-15(2-6-18(14)24)5-9-22(28)30-17(12-23)13-29-21(27)8-4-16-3-7-19(25)20(26)11-16/h2-11,17,23-26H,12-13H2,1H3/b8-4+,9-5+
InChIKeyDEVGHPLSHDBEGR-KBXRYBNXSA-N
XLogP2.29
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.29
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'}

Analyze [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
[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
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 15101908
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-phenylprop-2-enoate;[1-hydroxy-3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]oxypropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 158414762

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?
The IUPAC name of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate (CID 58223730) is [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?
The canonical SMILES for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate is Cc1cc(/C=C/C(=O)OC(CO)COC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O.
What is the InChIKey of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?
The InChIKey is DEVGHPLSHDBEGR-KBXRYBNXSA-N. The full InChI is InChI=1S/C22H22O8/c1-14-10-15(2-6-18(14)24)5-9-22(28)30-17(12-23)13-29-21(27)8-4-16-3-7-19(25)20(26)11-16/h2-11,17,23-26H,12-13H2,1H3/b8-4+,9-5+.
What are the key properties of [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate?
[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 58223730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).