methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate

C11H14O5 — CID 118298660

IUPACmethyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
SMILESCOC(=O)C1CC2(OCCO2)C2CC2C1=O
InChIInChI=1S/C11H14O5/c1-14-10(13)7-5-11(15-2-3-16-11)8-4-6(8)9(7)12/h6-8H,2-5H2,1H3
InChIKeyFTQFCJQKILSAMO-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.13
Rot. Bonds1

About methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate

methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate (PubChem CID 118298660) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
PubChem CID118298660
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
SMILESCOC(=O)C1CC2(OCCO2)C2CC2C1=O
InChIInChI=1S/C11H14O5/c1-14-10(13)7-5-11(15-2-3-16-11)8-4-6(8)9(7)12/h6-8H,2-5H2,1H3
InChIKeyFTQFCJQKILSAMO-UHFFFAOYSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.13
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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Related Compounds

methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 125035398
methyl (1'S,4'R,5'S,7'R)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 124536792
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate
CID 177162535
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 98164014
spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 90482556
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate?
The IUPAC name of methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate (CID 118298660) is methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate.
What is the SMILES notation for methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate?
The canonical SMILES for methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate is COC(=O)C1CC2(OCCO2)C2CC2C1=O.
What is the InChIKey of methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate?
The InChIKey is FTQFCJQKILSAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(13)7-5-11(15-2-3-16-11)8-4-6(8)9(7)12/h6-8H,2-5H2,1H3.
What are the key properties of methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate?
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate is sourced from PubChem (CID 118298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).