dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C12H12O5 — CID 10857429

IUPACdimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)[C@@H]2O[C@H]1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H12O5/c1-5-6(2)10-8(12(14)16-4)7(9(5)17-10)11(13)15-3/h9-10H,1-2H2,3-4H3/t9-,10+
InChIKeyJRYRHQLPNQUWQD-AOOOYVTPSA-N
MW236.22 g/mol
LogP0.52
Rot. Bonds2

About dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 10857429) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID10857429
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namedimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)[C@@H]2O[C@H]1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H12O5/c1-5-6(2)10-8(12(14)16-4)7(9(5)17-10)11(13)15-3/h9-10H,1-2H2,3-4H3/t9-,10+
InChIKeyJRYRHQLPNQUWQD-AOOOYVTPSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 10857429) is dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is C=C1C(=C)[C@@H]2O[C@H]1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is JRYRHQLPNQUWQD-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H12O5/c1-5-6(2)10-8(12(14)16-4)7(9(5)17-10)11(13)15-3/h9-10H,1-2H2,3-4H3/t9-,10+.
What are the key properties of dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 236.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 10857429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).