[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate

C12H14O5 — CID 162945043

IUPAC[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@@H](O)CO
InChIInChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/t11-/m0/s1
InChIKeyYUQSZTOOHLGKGG-NSHDSACASA-N
MW238.24 g/mol
LogP0.30
Rot. Bonds5

About [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162945043) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162945043
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@@H](O)CO
InChIInChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/t11-/m0/s1
InChIKeyYUQSZTOOHLGKGG-NSHDSACASA-N
XLogP0.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 85130638
[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863
[(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
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162945043) is [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is YUQSZTOOHLGKGG-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/t11-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162945043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).