diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate

C13H20O7 — CID 70896745

IUPACdiethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](OC(C)=O)C[C@@]1(C)C(=O)OCC
InChIInChI=1S/C13H20O7/c1-5-17-11(15)10-13(4,12(16)18-6-2)7-9(20-10)19-8(3)14/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m0/s1
InChIKeyVULYCAAWJGGYFP-OUJBWJOFSA-N
MW288.30 g/mol
LogP0.80
Rot. Bonds5

About diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate

diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate (PubChem CID 70896745) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate
PubChem CID70896745
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namediethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](OC(C)=O)C[C@@]1(C)C(=O)OCC
InChIInChI=1S/C13H20O7/c1-5-17-11(15)10-13(4,12(16)18-6-2)7-9(20-10)19-8(3)14/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m0/s1
InChIKeyVULYCAAWJGGYFP-OUJBWJOFSA-N
XLogP0.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-2,3-dicarboxylate
CID 25062289
ethyl 2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130627068
ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate
CID 175006753
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 3-hexyl-3-methyloxirane-2-carboxylate
CID 14387201
diethyl 2-methylpyrrolidine-2,4-dicarboxylate
CID 141036690
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate (CID 70896745) is diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate is CCOC(=O)[C@@H]1O[C@H](OC(C)=O)C[C@@]1(C)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate?
The InChIKey is VULYCAAWJGGYFP-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H20O7/c1-5-17-11(15)10-13(4,12(16)18-6-2)7-9(20-10)19-8(3)14/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m0/s1.
What are the key properties of diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate?
diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate is sourced from PubChem (CID 70896745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).