dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate

C11H14O5 — CID 90679335

IUPACdimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]3O[C@H]23)[C@@H]1C(=O)OC
InChIInChI=1S/C11H14O5/c1-14-10(12)6-4-3-5(9-8(4)16-9)7(6)11(13)15-2/h4-9H,3H2,1-2H3/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyXLFUWWIFVFHVKH-NZJLWHDDSA-N
MW226.23 g/mol
LogP-0.02
Rot. Bonds2

About dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate

dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (PubChem CID 90679335) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
PubChem CID90679335
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namedimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]3O[C@H]23)[C@@H]1C(=O)OC
InChIInChI=1S/C11H14O5/c1-14-10(12)6-4-3-5(9-8(4)16-9)7(6)11(13)15-2/h4-9H,3H2,1-2H3/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyXLFUWWIFVFHVKH-NZJLWHDDSA-N
XLogP-0.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (CID 90679335) is dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is COC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]3O[C@H]23)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The InChIKey is XLFUWWIFVFHVKH-NZJLWHDDSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(12)6-4-3-5(9-8(4)16-9)7(6)11(13)15-2/h4-9H,3H2,1-2H3/t4-,5-,6-,7+,8-,9+/m1/s1.
What are the key properties of dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is sourced from PubChem (CID 90679335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).