dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H14O6 — CID 177473022

IUPACdimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(C)O2
InChIInChI=1S/C12H14O6/c1-11-4-5-12(6-13,18-11)8(10(15)17-3)7(11)9(14)16-2/h4-5,13H,6H2,1-3H3
InChIKeyCJLLQVFNXOCETN-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.28
Rot. Bonds3

About dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 177473022) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID177473022
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(C)O2
InChIInChI=1S/C12H14O6/c1-11-4-5-12(6-13,18-11)8(10(15)17-3)7(11)9(14)16-2/h4-5,13H,6H2,1-3H3
InChIKeyCJLLQVFNXOCETN-UHFFFAOYSA-N
XLogP-0.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 177473022) is dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(C)O2.
What is the InChIKey of dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is CJLLQVFNXOCETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-11-4-5-12(6-13,18-11)8(10(15)17-3)7(11)9(14)16-2/h4-5,13H,6H2,1-3H3.
What are the key properties of dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 177473022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).