methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate

C12H16O6 — CID 59222734

IUPACmethyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(=O)OC1CC(C(=O)OC)C2CC1OC2=O
InChIInChI=1S/C12H16O6/c1-3-10(13)17-8-4-6(11(14)16-2)7-5-9(8)18-12(7)15/h6-9H,3-5H2,1-2H3
InChIKeyMQKJFVIAEHSDBU-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.43
Rot. Bonds3

About methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59222734) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59222734
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(=O)OC1CC(C(=O)OC)C2CC1OC2=O
InChIInChI=1S/C12H16O6/c1-3-10(13)17-8-4-6(11(14)16-2)7-5-9(8)18-12(7)15/h6-9H,3-5H2,1-2H3
InChIKeyMQKJFVIAEHSDBU-UHFFFAOYSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate 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 methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 59222734) is methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(=O)OC1CC(C(=O)OC)C2CC1OC2=O.
What is the InChIKey of methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MQKJFVIAEHSDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-10(13)17-8-4-6(11(14)16-2)7-5-9(8)18-12(7)15/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59222734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).