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

C18H16O8 — CID 163185213

IUPAC(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
SMILESO=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)2-6-18(25)26-16(9-17(23)24)11-3-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,23,24)/b6-2+/t16-/m1/s1
InChIKeyGAQXTAWZNDSRDE-BAXHPOPBSA-N
MW360.32 g/mol
LogP2.28
Rot. Bonds6

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

(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid (PubChem CID 163185213) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
PubChem CID163185213
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
SMILESO=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)2-6-18(25)26-16(9-17(23)24)11-3-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,23,24)/b6-2+/t16-/m1/s1
InChIKeyGAQXTAWZNDSRDE-BAXHPOPBSA-N
XLogP2.28
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 ≤ 52.28
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

ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
CID 162890361
(1R,2S)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 163194056
(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
CID 162889953
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
CID 177249033
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The IUPAC name of (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid (CID 163185213) is (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid.
What is the SMILES notation for (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The canonical SMILES for (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid is O=C(O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
The InChIKey is GAQXTAWZNDSRDE-BAXHPOPBSA-N. The full InChI is InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)2-6-18(25)26-16(9-17(23)24)11-3-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,23,24)/b6-2+/t16-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid?
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid has a molecular weight of 360.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 163185213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).