dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate

C11H16O5 — CID 135021510

IUPACdimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CCC[C@@H]1O2
InChIInChI=1S/C11H16O5/c1-14-9(12)11(10(13)15-2)6-7-4-3-5-8(11)16-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKEYVBURDZZAESE-SFYZADRCSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate

dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate (PubChem CID 135021510) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
PubChem CID135021510
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CCC[C@@H]1O2
InChIInChI=1S/C11H16O5/c1-14-9(12)11(10(13)15-2)6-7-4-3-5-8(11)16-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKEYVBURDZZAESE-SFYZADRCSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
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 (2S,3aR,6aS)-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11735560
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
CID 102368823
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
methyl 3-cyclobutyloxetane-3-carboxylate
CID 116873575
dimethyl (2R,5R)-5-ethenyl-2-propan-2-yloxolane-3,3-dicarboxylate
CID 102410620
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 71429976
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate?
The IUPAC name of dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate (CID 135021510) is dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2CCC[C@@H]1O2.
What is the InChIKey of dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate?
The InChIKey is KEYVBURDZZAESE-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16O5/c1-14-9(12)11(10(13)15-2)6-7-4-3-5-8(11)16-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate?
dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate is sourced from PubChem (CID 135021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).