dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate

C12H12O7 — CID 73055789

IUPACdimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C(OC)C(=O)[C@@H]1O2
InChIInChI=1S/C12H12O7/c1-16-6-4-5-7(11(14)17-2)8(12(15)18-3)10(19-5)9(6)13/h4-5,10H,1-3H3/t5-,10-/m1/s1
InChIKeyWODAIPQEMJJOCI-GPXNAGAYSA-N
MW268.22 g/mol
LogP-0.49
Rot. Bonds3

About dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate

dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate (PubChem CID 73055789) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
PubChem CID73055789
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Namedimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2C=C(OC)C(=O)[C@@H]1O2
InChIInChI=1S/C12H12O7/c1-16-6-4-5-7(11(14)17-2)8(12(15)18-3)10(19-5)9(6)13/h4-5,10H,1-3H3/t5-,10-/m1/s1
InChIKeyWODAIPQEMJJOCI-GPXNAGAYSA-N
XLogP-0.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate (CID 73055789) is dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2C=C(OC)C(=O)[C@@H]1O2.
What is the InChIKey of dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The InChIKey is WODAIPQEMJJOCI-GPXNAGAYSA-N. The full InChI is InChI=1S/C12H12O7/c1-16-6-4-5-7(11(14)17-2)8(12(15)18-3)10(19-5)9(6)13/h4-5,10H,1-3H3/t5-,10-/m1/s1.
What are the key properties of dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate has a molecular weight of 268.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-3-methoxy-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate is sourced from PubChem (CID 73055789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).