dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate

C10H14O5 — CID 71429976

IUPACdimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC2CCCC21
InChIInChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)6-4-3-5-7(6)15-10/h6-7H,3-5H2,1-2H3
InChIKeyUFXZBJKYZDGPIY-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.27
Rot. Bonds2

About dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate

dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate (PubChem CID 71429976) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
PubChem CID71429976
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC2CCCC21
InChIInChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)6-4-3-5-7(6)15-10/h6-7H,3-5H2,1-2H3
InChIKeyUFXZBJKYZDGPIY-UHFFFAOYSA-N
XLogP0.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.27
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

dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl 2,2,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 70465745
methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 12993501
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
ethyl 3-(2-methoxycarbonylcyclopentyl)-3-methyloxirane-2-carboxylate
CID 162788323
dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
CID 163859276
methyl (1R,2R,6S,7R,8S)-8-hydroxy-8-methyltricyclo[5.3.0.02,6]decane-1-carboxylate
CID 102159304
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The IUPAC name of dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate (CID 71429976) is dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The canonical SMILES for dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)OC2CCCC21.
What is the InChIKey of dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
The InChIKey is UFXZBJKYZDGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)6-4-3-5-7(6)15-10/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate?
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate is sourced from PubChem (CID 71429976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).