(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

C18H16O8 — CID 163193962

IUPAC(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1cccc(O)c1O)C(=O)O
InChIInChI=1S/C18H16O8/c19-12-6-4-10(8-14(12)21)5-7-16(22)26-15(18(24)25)9-11-2-1-3-13(20)17(11)23/h1-8,15,19-21,23H,9H2,(H,24,25)/b7-5+/t15-/m0/s1
InChIKeyZZAFFYPNLYCDEP-ZKKXHLJNSA-N
MW360.32 g/mol
LogP1.76
Rot. Bonds6

About (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid (PubChem CID 163193962) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
PubChem CID163193962
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1cccc(O)c1O)C(=O)O
InChIInChI=1S/C18H16O8/c19-12-6-4-10(8-14(12)21)5-7-16(22)26-15(18(24)25)9-11-2-1-3-13(20)17(11)23/h1-8,15,19-21,23H,9H2,(H,24,25)/b7-5+/t15-/m0/s1
InChIKeyZZAFFYPNLYCDEP-ZKKXHLJNSA-N
XLogP1.76
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.76
H-Bond Donors ≤ 55
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

3-[3,4-dihydroxy-5-(2-hydroxyethyl)-2-(hydroxymethyl)phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 162933676
(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 163073537
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(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)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 57337229
(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162861784
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
(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
acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 131676209
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25244690

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid (CID 163193962) is (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1cccc(O)c1O)C(=O)O.
What is the InChIKey of (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The InChIKey is ZZAFFYPNLYCDEP-ZKKXHLJNSA-N. The full InChI is InChI=1S/C18H16O8/c19-12-6-4-10(8-14(12)21)5-7-16(22)26-15(18(24)25)9-11-2-1-3-13(20)17(11)23/h1-8,15,19-21,23H,9H2,(H,24,25)/b7-5+/t15-/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid has a molecular weight of 360.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 163193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).