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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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).