1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

C14H20O6 — CID 20759678

IUPAC1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCOC(=O)CCC(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C14H20O6/c1-3-18-11(15)6-7-12(16)19-10-5-4-9-8-14(10,2)20-13(9)17/h9-10H,3-8H2,1-2H3
InChIKeyANQDNAIXMYKBTG-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.36
Rot. Bonds5

About 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (PubChem CID 20759678) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
PubChem CID20759678
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCOC(=O)CCC(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C14H20O6/c1-3-18-11(15)6-7-12(16)19-10-5-4-9-8-14(10,2)20-13(9)17/h9-10H,3-8H2,1-2H3
InChIKeyANQDNAIXMYKBTG-UHFFFAOYSA-N
XLogP1.36
TPSA78.90 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 ≤ 51.36
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-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (CID 20759678) is 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is CCOC(=O)CCC(=O)OC1CCC2CC1(C)OC2=O.
What is the InChIKey of 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The InChIKey is ANQDNAIXMYKBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-18-11(15)6-7-12(16)19-10-5-4-9-8-14(10,2)20-13(9)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
1-O-ethyl 4-O-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate has a molecular weight of 284.31 g/mol, XLogP of 1.36, 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-(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is sourced from PubChem (CID 20759678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).