1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate

C16H20O5 — CID 102294330

IUPAC1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C16H20O5/c1-3-21-16(19)13(11-12-7-5-4-6-8-12)14(17)9-10-15(18)20-2/h4-8,13H,3,9-11H2,1-2H3/t13-/m1/s1
InChIKeyNZWMRZHAHCQKCZ-CYBMUJFWSA-N
MW292.33 g/mol
LogP1.93
Rot. Bonds8

About 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate

1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate (PubChem CID 102294330) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
PubChem CID102294330
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C16H20O5/c1-3-21-16(19)13(11-12-7-5-4-6-8-12)14(17)9-10-15(18)20-2/h4-8,13H,3,9-11H2,1-2H3/t13-/m1/s1
InChIKeyNZWMRZHAHCQKCZ-CYBMUJFWSA-N
XLogP1.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate (CID 102294330) is 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate is CCOC(=O)[C@H](Cc1ccccc1)C(=O)CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate?
The InChIKey is NZWMRZHAHCQKCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-21-16(19)13(11-12-7-5-4-6-8-12)14(17)9-10-15(18)20-2/h4-8,13H,3,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate?
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate has a molecular weight of 292.33 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate is sourced from PubChem (CID 102294330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).