methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate

C11H16O5 — CID 176594016

IUPACmethyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate
SMILESCOC(=O)C1CCCOC2(CCOC2)C1=O
InChIInChI=1S/C11H16O5/c1-14-10(13)8-3-2-5-16-11(9(8)12)4-6-15-7-11/h8H,2-7H2,1H3
InChIKeyMTAARKICQPDOOJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.31
Rot. Bonds1

About methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate

methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate (PubChem CID 176594016) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate.

Molecular Properties

Compound Namemethyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate
PubChem CID176594016
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate
SMILESCOC(=O)C1CCCOC2(CCOC2)C1=O
InChIInChI=1S/C11H16O5/c1-14-10(13)8-3-2-5-16-11(9(8)12)4-6-15-7-11/h8H,2-7H2,1H3
InChIKeyMTAARKICQPDOOJ-UHFFFAOYSA-N
XLogP0.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate?
The IUPAC name of methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate (CID 176594016) is methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate.
What is the SMILES notation for methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate?
The canonical SMILES for methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate is COC(=O)C1CCCOC2(CCOC2)C1=O.
What is the InChIKey of methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate?
The InChIKey is MTAARKICQPDOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-14-10(13)8-3-2-5-16-11(9(8)12)4-6-15-7-11/h8H,2-7H2,1H3.
What are the key properties of methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate?
methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate is sourced from PubChem (CID 176594016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).