diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate

C13H19ClO6 — CID 102129158

IUPACdiethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C[C@](C)(Cl)COC1=O
InChIInChI=1S/C13H19ClO6/c1-4-18-11(16)9(12(17)19-5-2)8-6-13(3,14)7-20-10(8)15/h8-9H,4-7H2,1-3H3/t8-,13+/m1/s1
InChIKeyGZJLCLNRCCNUQX-OQPBUACISA-N
MW306.74 g/mol
LogP1.29
Rot. Bonds5

About diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate

diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate (PubChem CID 102129158) has the molecular formula C13H19ClO6 and a molecular weight of 306.74 g/mol. Its IUPAC name is diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
PubChem CID102129158
Molecular FormulaC13H19ClO6
Molecular Weight306.74 g/mol
Exact Mass306.09
IUPAC Namediethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C[C@](C)(Cl)COC1=O
InChIInChI=1S/C13H19ClO6/c1-4-18-11(16)9(12(17)19-5-2)8-6-13(3,14)7-20-10(8)15/h8-9H,4-7H2,1-3H3/t8-,13+/m1/s1
InChIKeyGZJLCLNRCCNUQX-OQPBUACISA-N
XLogP1.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate
CID 86037806
diethyl 2-[(4Z)-4-(1-chloropropylidene)-2-oxooxolan-3-yl]propanedioate
CID 11001684
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate
CID 101165863
ethyl 3-methyl-2-(4,4,6-trimethyl-1,3-oxazinan-2-yl)but-3-enoate
CID 70473913
ethyl 2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)propanoate
CID 102280633
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
CID 59254006
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
ethyl 2-(4-methyl-2,5-dioxoimidazolidin-4-yl)pentanoate
CID 20833918
ethyl (2S)-2-deuterio-2-[(1R,2R)-2-hydroxy-3,3-dimethylcyclobutyl]propanoate
CID 10703255

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate (CID 102129158) is diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1C[C@](C)(Cl)COC1=O.
What is the InChIKey of diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate?
The InChIKey is GZJLCLNRCCNUQX-OQPBUACISA-N. The full InChI is InChI=1S/C13H19ClO6/c1-4-18-11(16)9(12(17)19-5-2)8-6-13(3,14)7-20-10(8)15/h8-9H,4-7H2,1-3H3/t8-,13+/m1/s1.
What are the key properties of diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate?
diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate has a molecular weight of 306.74 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate is sourced from PubChem (CID 102129158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).