diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate

C18H24O5 — CID 132540270

IUPACdiethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
SMILESC=C[C@H](O)C[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-4-14(19)12-15(13-10-8-7-9-11-13)16(17(20)22-5-2)18(21)23-6-3/h4,7-11,14-16,19H,1,5-6,12H2,2-3H3/t14-,15+/m0/s1
InChIKeyGOABDCHKZRDCEQ-LSDHHAIUSA-N
MW320.39 g/mol
LogP2.45
Rot. Bonds9

About diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate

diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate (PubChem CID 132540270) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
PubChem CID132540270
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
SMILESC=C[C@H](O)C[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H24O5/c1-4-14(19)12-15(13-10-8-7-9-11-13)16(17(20)22-5-2)18(21)23-6-3/h4,7-11,14-16,19H,1,5-6,12H2,2-3H3/t14-,15+/m0/s1
InChIKeyGOABDCHKZRDCEQ-LSDHHAIUSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
CID 132540269
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate (CID 132540270) is diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate is C=C[C@H](O)C[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate?
The InChIKey is GOABDCHKZRDCEQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-14(19)12-15(13-10-8-7-9-11-13)16(17(20)22-5-2)18(21)23-6-3/h4,7-11,14-16,19H,1,5-6,12H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate?
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate has a molecular weight of 320.39 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate is sourced from PubChem (CID 132540270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).