1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

C13H18O6 — CID 20759679

IUPAC1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C13H18O6/c1-2-17-11(14)5-6-12(15)18-9-4-3-8-7-10(9)19-13(8)16/h8-10H,2-7H2,1H3
InChIKeyTWJPZSAWXGBSES-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.97
Rot. Bonds5

About 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (PubChem CID 20759679) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
PubChem CID20759679
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C13H18O6/c1-2-17-11(14)5-6-12(15)18-9-4-3-8-7-10(9)19-13(8)16/h8-10H,2-7H2,1H3
InChIKeyTWJPZSAWXGBSES-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate with MolForge

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Launch Full Analysis

Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
Diethyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 263193
[2-Oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 58108059
[7-Oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-fluoro-2-methylbutanoate
CID 58205835
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
CID 58205848
[7-Oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
CID 58205865
[7-Oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
CID 58205900
(3,5-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 58225693
(4-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225729
(3-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225808
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225837
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225847

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (CID 20759679) is 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is CCOC(=O)CCC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The InChIKey is TWJPZSAWXGBSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-2-17-11(14)5-6-12(15)18-9-4-3-8-7-10(9)19-13(8)16/h8-10H,2-7H2,1H3.
What are the key properties of 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate has a molecular weight of 270.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is sourced from PubChem (CID 20759679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).