dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C13H16O6 — CID 135078329

IUPACdimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C([13CH3])O)C=CC1(C)O2
InChIInChI=1S/C13H16O6/c1-7(14)13-6-5-12(2,19-13)8(10(15)17-3)9(13)11(16)18-4/h5-7,14H,1-4H3/i1+1
InChIKeyTYTRNXACCFYBQB-OUBTZVSYSA-N
MW269.26 g/mol
LogP0.11
Rot. Bonds3

About dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 135078329) has the molecular formula C13H16O6 and a molecular weight of 269.26 g/mol. Its IUPAC name is dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID135078329
Molecular FormulaC13H16O6
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namedimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C([13CH3])O)C=CC1(C)O2
InChIInChI=1S/C13H16O6/c1-7(14)13-6-5-12(2,19-13)8(10(15)17-3)9(13)11(16)18-4/h5-7,14H,1-4H3/i1+1
InChIKeyTYTRNXACCFYBQB-OUBTZVSYSA-N
XLogP0.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.11
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-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 135078329) is dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C([13CH3])O)C=CC1(C)O2.
What is the InChIKey of dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is TYTRNXACCFYBQB-OUBTZVSYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(14)13-6-5-12(2,19-13)8(10(15)17-3)9(13)11(16)18-4/h5-7,14H,1-4H3/i1+1.
What are the key properties of dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 269.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 135078329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).