(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid

C13H16O4 — CID 11139101

IUPAC(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
SMILESC[C@H](O)[C@@H](/C=C/C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)12(7-8-13(15)16)17-9-11-5-3-2-4-6-11/h2-8,10,12,14H,9H2,1H3,(H,15,16)/b8-7+/t10-,12+/m0/s1
InChIKeyRUNJJEVBPWLQNK-PXYQHZOESA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds6

About (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid

(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid (PubChem CID 11139101) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
PubChem CID11139101
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
SMILESC[C@H](O)[C@@H](/C=C/C(=O)O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)12(7-8-13(15)16)17-9-11-5-3-2-4-6-11/h2-8,10,12,14H,9H2,1H3,(H,15,16)/b8-7+/t10-,12+/m0/s1
InChIKeyRUNJJEVBPWLQNK-PXYQHZOESA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
CID 102041193
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid (CID 11139101) is (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid is C[C@H](O)[C@@H](/C=C/C(=O)O)OCc1ccccc1.
What is the InChIKey of (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid?
The InChIKey is RUNJJEVBPWLQNK-PXYQHZOESA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)12(7-8-13(15)16)17-9-11-5-3-2-4-6-11/h2-8,10,12,14H,9H2,1H3,(H,15,16)/b8-7+/t10-,12+/m0/s1.
What are the key properties of (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid?
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid is sourced from PubChem (CID 11139101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).