(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid

C15H14O10 — CID 162889953

IUPAC(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/t8-,13+/m0/s1
InChIKeyKYSQDMNDMYECNZ-ISVAXAHUSA-N
MW354.27 g/mol
LogP0.28
Rot. Bonds8

About (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid (PubChem CID 162889953) has the molecular formula C15H14O10 and a molecular weight of 354.27 g/mol. Its IUPAC name is (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
PubChem CID162889953
Molecular FormulaC15H14O10
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)C[C@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/t8-,13+/m0/s1
InChIKeyKYSQDMNDMYECNZ-ISVAXAHUSA-N
XLogP0.28
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.28
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

(1R,2S)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 163194056
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
CID 162905688
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(2S)-3-(2,3-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163193962
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid (CID 162889953) is (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid is O=C(O)C[C@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is KYSQDMNDMYECNZ-ISVAXAHUSA-N. The full InChI is InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/t8-,13+/m0/s1.
What are the key properties of (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 162889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).