ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate

C13H18O7 — CID 102288108

IUPACethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](CC(=O)OCC)C(=O)OC1=O
InChIInChI=1S/C13H18O7/c1-3-18-10(14)6-8-5-9(7-11(15)19-4-2)13(17)20-12(8)16/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyOEEMUHLRNSMDIM-DTORHVGOSA-N
MW286.28 g/mol
LogP0.60
Rot. Bonds6

About ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate

ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate (PubChem CID 102288108) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate
PubChem CID102288108
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](CC(=O)OCC)C(=O)OC1=O
InChIInChI=1S/C13H18O7/c1-3-18-10(14)6-8-5-9(7-11(15)19-4-2)13(17)20-12(8)16/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyOEEMUHLRNSMDIM-DTORHVGOSA-N
XLogP0.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate (CID 102288108) is ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate is CCOC(=O)C[C@@H]1C[C@H](CC(=O)OCC)C(=O)OC1=O.
What is the InChIKey of ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate?
The InChIKey is OEEMUHLRNSMDIM-DTORHVGOSA-N. The full InChI is InChI=1S/C13H18O7/c1-3-18-10(14)6-8-5-9(7-11(15)19-4-2)13(17)20-12(8)16/h8-9H,3-7H2,1-2H3/t8-,9+.
What are the key properties of ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate?
ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate has a molecular weight of 286.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-5-(2-ethoxy-2-oxoethyl)-2,6-dioxooxan-3-yl]acetate is sourced from PubChem (CID 102288108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).