dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate

C13H20O6 — CID 10802114

IUPACdimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H](C(=O)CC(C)C)O1
InChIInChI=1S/C13H20O6/c1-7(2)5-9(14)11-8(12(15)17-3)6-10(19-11)13(16)18-4/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-/m1/s1
InChIKeyGGZOJRHAZXNOLN-FBIMIBRVSA-N
MW272.30 g/mol
LogP0.72
Rot. Bonds5

About dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate

dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate (PubChem CID 10802114) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
PubChem CID10802114
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H](C(=O)CC(C)C)O1
InChIInChI=1S/C13H20O6/c1-7(2)5-9(14)11-8(12(15)17-3)6-10(19-11)13(16)18-4/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-/m1/s1
InChIKeyGGZOJRHAZXNOLN-FBIMIBRVSA-N
XLogP0.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate (CID 10802114) is dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H](C(=O)CC(C)C)O1.
What is the InChIKey of dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate?
The InChIKey is GGZOJRHAZXNOLN-FBIMIBRVSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(2)5-9(14)11-8(12(15)17-3)6-10(19-11)13(16)18-4/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-/m1/s1.
What are the key properties of dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate?
dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate is sourced from PubChem (CID 10802114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).