(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid

C15H14O10 — CID 162960322

IUPAC(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H]([C@H](O)C(=O)O)OC(=O)[C@@H]1O
InChIInChI=1S/C15H14O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-13-11(20)15(23)25-12(13)10(19)14(21)22/h1-5,10-13,16-17,19-20H,(H,21,22)/t10-,11+,12+,13+/m0/s1
InChIKeyWQNVWUUZUSFRLX-UMSGYPCISA-N
MW354.27 g/mol
LogP-1.25
Rot. Bonds5

About (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid

(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 162960322) has the molecular formula C15H14O10 and a molecular weight of 354.27 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
PubChem CID162960322
Molecular FormulaC15H14O10
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H]([C@H](O)C(=O)O)OC(=O)[C@@H]1O
InChIInChI=1S/C15H14O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-13-11(20)15(23)25-12(13)10(19)14(21)22/h1-5,10-13,16-17,19-20H,(H,21,22)/t10-,11+,12+,13+/m0/s1
InChIKeyWQNVWUUZUSFRLX-UMSGYPCISA-N
XLogP-1.25
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

[2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11493833
[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53496254
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132820707
[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476075
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1R,2R,3R,4R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050299
[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171126254
(1R,2R,3S,4S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050302
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
[(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163007566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid (CID 162960322) is (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid is O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H]([C@H](O)C(=O)O)OC(=O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is WQNVWUUZUSFRLX-UMSGYPCISA-N. The full InChI is InChI=1S/C15H14O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-13-11(20)15(23)25-12(13)10(19)14(21)22/h1-5,10-13,16-17,19-20H,(H,21,22)/t10-,11+,12+,13+/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 354.27 g/mol, XLogP of -1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 162960322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).