(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate

C18H15O7- — CID 25244690

IUPAC(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
InChIInChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1
InChIKeyKIMHJUCTTIEANQ-KZJSRBBCSA-M
MW343.31 g/mol
LogP0.72
Rot. Bonds6

About (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate (PubChem CID 25244690) has the molecular formula C18H15O7- and a molecular weight of 343.31 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Name(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
PubChem CID25244690
Molecular FormulaC18H15O7-
Molecular Weight343.31 g/mol
Exact Mass343.08
IUPAC Name(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
InChIInChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1
InChIKeyKIMHJUCTTIEANQ-KZJSRBBCSA-M
XLogP0.72
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.72
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

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 163073537
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
(2R)-2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162991307
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
CID 163195484
(2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 140785628
(2R)-2-[(E)-3-[2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 122361903
(2S)-2-[(E)-3-[2-[(Z)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163098806
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 131676209

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate?
The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate (CID 25244690) is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate.
What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate?
The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate is O=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-].
What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate?
The InChIKey is KIMHJUCTTIEANQ-KZJSRBBCSA-M. The full InChI is InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1.
What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate?
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate has a molecular weight of 343.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 25244690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).