diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate

C15H24O6 — CID 135077554

IUPACdiethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate
SMILESCCOC(=O)C(CC=O)(C[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-3-19-13(17)15(8-9-16,14(18)20-4-2)11-12-7-5-6-10-21-12/h9,12H,3-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyAHYAHSVMLOWEOI-LBPRGKRZSA-N
MW300.35 g/mol
LogP1.65
Rot. Bonds8

About diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate

diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate (PubChem CID 135077554) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate
PubChem CID135077554
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namediethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate
SMILESCCOC(=O)C(CC=O)(C[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-3-19-13(17)15(8-9-16,14(18)20-4-2)11-12-7-5-6-10-21-12/h9,12H,3-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyAHYAHSVMLOWEOI-LBPRGKRZSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate?
The IUPAC name of diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate (CID 135077554) is diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate.
What is the SMILES notation for diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate?
The canonical SMILES for diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate is CCOC(=O)C(CC=O)(C[C@@H]1CCCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate?
The InChIKey is AHYAHSVMLOWEOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24O6/c1-3-19-13(17)15(8-9-16,14(18)20-4-2)11-12-7-5-6-10-21-12/h9,12H,3-8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate?
diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate has a molecular weight of 300.35 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate is sourced from PubChem (CID 135077554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).