methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate

C13H16O4 — CID 10354086

IUPACmethyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](c1ccccc1O)[C@H](C)O
InChIInChI=1S/C13H16O4/c1-9(14)10(7-8-13(16)17-2)11-5-3-4-6-12(11)15/h3-10,14-15H,1-2H3/b8-7+/t9-,10+/m0/s1
InChIKeyUMIFYSFDBFJLMB-ACMYFRETSA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds4

About methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate

methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate (PubChem CID 10354086) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate
PubChem CID10354086
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](c1ccccc1O)[C@H](C)O
InChIInChI=1S/C13H16O4/c1-9(14)10(7-8-13(16)17-2)11-5-3-4-6-12(11)15/h3-10,14-15H,1-2H3/b8-7+/t9-,10+/m0/s1
InChIKeyUMIFYSFDBFJLMB-ACMYFRETSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate?
The IUPAC name of methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate (CID 10354086) is methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate is COC(=O)/C=C/[C@@H](c1ccccc1O)[C@H](C)O.
What is the InChIKey of methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate?
The InChIKey is UMIFYSFDBFJLMB-ACMYFRETSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)10(7-8-13(16)17-2)11-5-3-4-6-12(11)15/h3-10,14-15H,1-2H3/b8-7+/t9-,10+/m0/s1.
What are the key properties of methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate?
methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate is sourced from PubChem (CID 10354086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).