cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate

C14H20O6 — CID 98541699

IUPACcis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1C[C@](C)(C(=O)OCC)C(=O)CC1=O
InChIInChI=1S/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h9H,4-8H2,1-3H3/t9-,14+/m1/s1
InChIKeyAJFJXCFCAIUDIW-OTYXRUKQSA-N
MW284.31 g/mol
LogP1.06
Rot. Bonds5

About cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate

cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 98541699) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
PubChem CID98541699
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namecis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C[C@@H]1C[C@](C)(C(=O)OCC)C(=O)CC1=O
InChIInChI=1S/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h9H,4-8H2,1-3H3/t9-,14+/m1/s1
InChIKeyAJFJXCFCAIUDIW-OTYXRUKQSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl 2-(4-oxopyrrolidin-3-yl)acetate
CID 67937001
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
CID 162109762
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
CID 11128353
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872
ethyl 2-(3-methyl-2-oxocyclopentyl)acetate
CID 14039356
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate (CID 98541699) is cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate is CCOC(=O)C[C@@H]1C[C@](C)(C(=O)OCC)C(=O)CC1=O.
What is the InChIKey of cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is AJFJXCFCAIUDIW-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h9H,4-8H2,1-3H3/t9-,14+/m1/s1.
What are the key properties of cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate?
cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 98541699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).