dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate

C10H14O5 — CID 135041565

IUPACdimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)5-6-3-4-7(10)15-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyGKVQCQQLAVHCBX-RQJHMYQMSA-N
MW214.22 g/mol
LogP0.27
Rot. Bonds2

About dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate

dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate (PubChem CID 135041565) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate
PubChem CID135041565
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)5-6-3-4-7(10)15-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyGKVQCQQLAVHCBX-RQJHMYQMSA-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'}

Analyze dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate (CID 135041565) is dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate?
The InChIKey is GKVQCQQLAVHCBX-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-8(11)10(9(12)14-2)5-6-3-4-7(10)15-6/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate?
dimethyl (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-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 (1S,4R)-7-oxabicyclo[2.2.1]heptane-2,2-dicarboxylate is sourced from PubChem (CID 135041565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).