(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

C15H14O9 — CID 162919789

IUPAC(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4-/t12-,13-/m0/s1
InChIKeyAILCSCQIQZTQJR-KNUBNCPHSA-N
MW338.27 g/mol
LogP0.42
Rot. Bonds7

About (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid (PubChem CID 162919789) has the molecular formula C15H14O9 and a molecular weight of 338.27 g/mol. Its IUPAC name is (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
PubChem CID162919789
Molecular FormulaC15H14O9
Molecular Weight338.27 g/mol
Exact Mass338.06
IUPAC Name(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4-/t12-,13-/m0/s1
InChIKeyAILCSCQIQZTQJR-KNUBNCPHSA-N
XLogP0.42
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid
CID 123141716
(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
CID 38360108
(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)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The IUPAC name of (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid (CID 162919789) is (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid is CC(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The InChIKey is AILCSCQIQZTQJR-KNUBNCPHSA-N. The full InChI is InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4-/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid has a molecular weight of 338.27 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid is sourced from PubChem (CID 162919789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).