methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O5 — CID 134935734

IUPACmethyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2O[C@@H]1C(OC)=C2OC
InChIInChI=1S/C10H14O5/c1-12-8-6-4-5(10(11)14-3)7(15-6)9(8)13-2/h5-7H,4H2,1-3H3/t5?,6-,7+/m1/s1
InChIKeyIGNOSOYMSUQGQY-FWPZAIACSA-N
MW214.22 g/mol
LogP0.45
Rot. Bonds3

About methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134935734) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134935734
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C[C@H]2O[C@@H]1C(OC)=C2OC
InChIInChI=1S/C10H14O5/c1-12-8-6-4-5(10(11)14-3)7(15-6)9(8)13-2/h5-7H,4H2,1-3H3/t5?,6-,7+/m1/s1
InChIKeyIGNOSOYMSUQGQY-FWPZAIACSA-N
XLogP0.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15213686
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 10691288
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134935734) is methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C[C@H]2O[C@@H]1C(OC)=C2OC.
What is the InChIKey of methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IGNOSOYMSUQGQY-FWPZAIACSA-N. The full InChI is InChI=1S/C10H14O5/c1-12-8-6-4-5(10(11)14-3)7(15-6)9(8)13-2/h5-7H,4H2,1-3H3/t5?,6-,7+/m1/s1.
What are the key properties of methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-5,6-dimethoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134935734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).