dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C16H18O9 — CID 90674385

IUPACdimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(COC(C)=O)=C2COC(C)=O
InChIInChI=1S/C16H18O9/c1-7(17)23-5-9-10(6-24-8(2)18)14-12(16(20)22-4)11(13(9)25-14)15(19)21-3/h13-14H,5-6H2,1-4H3/t13-,14+
InChIKeySTEXOMYLGXHYLM-OKILXGFUSA-N
MW354.31 g/mol
LogP-0.17
Rot. Bonds6

About dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 90674385) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID90674385
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Namedimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(COC(C)=O)=C2COC(C)=O
InChIInChI=1S/C16H18O9/c1-7(17)23-5-9-10(6-24-8(2)18)14-12(16(20)22-4)11(13(9)25-14)15(19)21-3/h13-14H,5-6H2,1-4H3/t13-,14+
InChIKeySTEXOMYLGXHYLM-OKILXGFUSA-N
XLogP-0.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 90674385) is dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(COC(C)=O)=C2COC(C)=O.
What is the InChIKey of dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is STEXOMYLGXHYLM-OKILXGFUSA-N. The full InChI is InChI=1S/C16H18O9/c1-7(17)23-5-9-10(6-24-8(2)18)14-12(16(20)22-4)11(13(9)25-14)15(19)21-3/h13-14H,5-6H2,1-4H3/t13-,14+.
What are the key properties of dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 354.31 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 90674385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).