[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C21H20O9 — CID 76707767

IUPAC[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC(CO)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H20O9/c22-11-15(30-21(28)8-4-14-2-6-17(24)19(26)10-14)12-29-20(27)7-3-13-1-5-16(23)18(25)9-13/h1-10,15,22-26H,11-12H2
InChIKeyHCUYWGOKHCCCTA-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.68
Rot. Bonds8

About [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 76707767) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID76707767
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC(CO)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H20O9/c22-11-15(30-21(28)8-4-14-2-6-17(24)19(26)10-14)12-29-20(27)7-3-13-1-5-16(23)18(25)9-13/h1-10,15,22-26H,11-12H2
InChIKeyHCUYWGOKHCCCTA-UHFFFAOYSA-N
XLogP1.68
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(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-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
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-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
[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
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 76707767) is [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OCC(CO)OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is HCUYWGOKHCCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c22-11-15(30-21(28)8-4-14-2-6-17(24)19(26)10-14)12-29-20(27)7-3-13-1-5-16(23)18(25)9-13/h1-10,15,22-26H,11-12H2.
What are the key properties of [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 416.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 76707767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).