(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid

C21H18O8 — CID 143525430

IUPAC(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H18O8/c22-16-7-1-14(2-8-16)5-11-19(24)28-13-18(21(26)27)29-20(25)12-6-15-3-9-17(23)10-4-15/h1-12,18,22-23H,13H2,(H,26,27)/b11-5+,12-6+/t18-/m1/s1
InChIKeyJGJULTDXHUBPSF-YZEDCREBSA-N
MW398.37 g/mol
LogP2.36
Rot. Bonds8

About (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid

(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid (PubChem CID 143525430) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
PubChem CID143525430
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H18O8/c22-16-7-1-14(2-8-16)5-11-19(24)28-13-18(21(26)27)29-20(25)12-6-15-3-9-17(23)10-4-15/h1-12,18,22-23H,13H2,(H,26,27)/b11-5+,12-6+/t18-/m1/s1
InChIKeyJGJULTDXHUBPSF-YZEDCREBSA-N
XLogP2.36
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162945043
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 162919789
[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-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25244690
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 163073537

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid?
The IUPAC name of (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid (CID 143525430) is (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid?
The canonical SMILES for (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid is O=C(/C=C/c1ccc(O)cc1)OC[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid?
The InChIKey is JGJULTDXHUBPSF-YZEDCREBSA-N. The full InChI is InChI=1S/C21H18O8/c22-16-7-1-14(2-8-16)5-11-19(24)28-13-18(21(26)27)29-20(25)12-6-15-3-9-17(23)10-4-15/h1-12,18,22-23H,13H2,(H,26,27)/b11-5+,12-6+/t18-/m1/s1.
What are the key properties of (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid?
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid has a molecular weight of 398.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid is sourced from PubChem (CID 143525430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).