1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate

C16H20O6 — CID 102383019

IUPAC1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
SMILESCCOC(=O)[C@@](O)(CCC(=O)OC)CC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-3-22-15(19)16(20,10-9-14(18)21-2)11-13(17)12-7-5-4-6-8-12/h4-8,20H,3,9-11H2,1-2H3/t16-/m1/s1
InChIKeyUYFYZPUKHMGUSC-MRXNPFEDSA-N
MW308.33 g/mol
LogP1.51
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate

1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate (PubChem CID 102383019) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
PubChem CID102383019
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
SMILESCCOC(=O)[C@@](O)(CCC(=O)OC)CC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-3-22-15(19)16(20,10-9-14(18)21-2)11-13(17)12-7-5-4-6-8-12/h4-8,20H,3,9-11H2,1-2H3/t16-/m1/s1
InChIKeyUYFYZPUKHMGUSC-MRXNPFEDSA-N
XLogP1.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 6332799
CID 6332799
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate (CID 102383019) is 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate is CCOC(=O)[C@@](O)(CCC(=O)OC)CC(=O)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate?
The InChIKey is UYFYZPUKHMGUSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-22-15(19)16(20,10-9-14(18)21-2)11-13(17)12-7-5-4-6-8-12/h4-8,20H,3,9-11H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate?
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate is sourced from PubChem (CID 102383019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).