[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

C23H22O9 — CID 71439405

IUPAC[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OC(COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H22O9/c1-15(24)32-19(13-30-22(28)10-5-16-2-7-18(25)8-3-16)14-31-23(29)11-6-17-4-9-20(26)21(27)12-17/h2-12,19,25-27H,13-14H2,1H3
InChIKeyGLVFLAONFKWEJN-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.55
Rot. Bonds9

About [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 71439405) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID71439405
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OC(COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H22O9/c1-15(24)32-19(13-30-22(28)10-5-16-2-7-18(25)8-3-16)14-31-23(29)11-6-17-4-9-20(26)21(27)12-17/h2-12,19,25-27H,13-14H2,1H3
InChIKeyGLVFLAONFKWEJN-UHFFFAOYSA-N
XLogP2.55
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[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
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
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
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131667625

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 71439405) is [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC(COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is GLVFLAONFKWEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O9/c1-15(24)32-19(13-30-22(28)10-5-16-2-7-18(25)8-3-16)14-31-23(29)11-6-17-4-9-20(26)21(27)12-17/h2-12,19,25-27H,13-14H2,1H3.
What are the key properties of [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 442.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 71439405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).