ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate

C13H15BrO4 — CID 10781606

IUPACethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(Br)=C/[C@@H](O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)10(14)8-11(15)12(16)9-6-4-3-5-7-9/h3-8,11-12,15-16H,2H2,1H3/b10-8-/t11-,12-/m1/s1
InChIKeyXNWPKSDJFPIDJQ-NRCZCXPTSA-N
MW315.16 g/mol
LogP1.92
Rot. Bonds5

About ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate

ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate (PubChem CID 10781606) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
PubChem CID10781606
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(Br)=C/[C@@H](O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)10(14)8-11(15)12(16)9-6-4-3-5-7-9/h3-8,11-12,15-16H,2H2,1H3/b10-8-/t11-,12-/m1/s1
InChIKeyXNWPKSDJFPIDJQ-NRCZCXPTSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 51.92
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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Related Compounds

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CID 10013279
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
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diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
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ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate
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ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
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CID 12748096
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate?
The IUPAC name of ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate (CID 10781606) is ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate is CCOC(=O)/C(Br)=C/[C@@H](O)[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate?
The InChIKey is XNWPKSDJFPIDJQ-NRCZCXPTSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-18-13(17)10(14)8-11(15)12(16)9-6-4-3-5-7-9/h3-8,11-12,15-16H,2H2,1H3/b10-8-/t11-,12-/m1/s1.
What are the key properties of ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate?
ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate has a molecular weight of 315.16 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R,5R)-2-bromo-4,5-dihydroxy-5-phenylpent-2-enoate is sourced from PubChem (CID 10781606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).