dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

C13H20O7 — CID 15561669

IUPACdimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C[C@@H]1C(OC)OC2OC
InChIInChI=1S/C13H20O7/c1-16-10(14)8-6-5-7(9(8)11(15)17-2)13(19-4)20-12(6)18-3/h6-9,12-13H,5H2,1-4H3/t6-,7+,8-,9-,12?,13?/m1/s1
InChIKeyIBWFCSPIXYZZHV-SUMUINSFSA-N
MW288.30 g/mol
LogP0.18
Rot. Bonds4

About dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 15561669) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID15561669
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namedimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C[C@@H]1C(OC)OC2OC
InChIInChI=1S/C13H20O7/c1-16-10(14)8-6-5-7(9(8)11(15)17-2)13(19-4)20-12(6)18-3/h6-9,12-13H,5H2,1-4H3/t6-,7+,8-,9-,12?,13?/m1/s1
InChIKeyIBWFCSPIXYZZHV-SUMUINSFSA-N
XLogP0.18
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 15561669) is dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C[C@@H]1C(OC)OC2OC.
What is the InChIKey of dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is IBWFCSPIXYZZHV-SUMUINSFSA-N. The full InChI is InChI=1S/C13H20O7/c1-16-10(14)8-6-5-7(9(8)11(15)17-2)13(19-4)20-12(6)18-3/h6-9,12-13H,5H2,1-4H3/t6-,7+,8-,9-,12?,13?/m1/s1.
What are the key properties of dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R,6R,7R)-2,4-dimethoxy-3-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 15561669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).