dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C14H18O6 — CID 10636596

IUPACdimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CCC[C@]1(C(C)=O)O2
InChIInChI=1S/C14H18O6/c1-8(15)14-7-5-6-13(2,20-14)9(11(16)18-3)10(14)12(17)19-4/h5-7H2,1-4H3/t13-,14-/m1/s1
InChIKeySKKUYTIJWZYEEX-ZIAGYGMSSA-N
MW282.29 g/mol
LogP0.93
Rot. Bonds3

About dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 10636596) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID10636596
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CCC[C@]1(C(C)=O)O2
InChIInChI=1S/C14H18O6/c1-8(15)14-7-5-6-13(2,20-14)9(11(16)18-3)10(14)12(17)19-4/h5-7H2,1-4H3/t13-,14-/m1/s1
InChIKeySKKUYTIJWZYEEX-ZIAGYGMSSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
Methyl 5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6-carboxylate
CID 361140
Dimethyl 2,6-dioxo-1-oxaspiro[4.6]undec-3-ene-3,4-dicarboxylate
CID 364664
Dimethyl 1-methyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 379169
1-Ethyl 6,7-dimethyl 2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 379187
dimethyl (1R,5R)-1-methyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 11021425
Methyl 3-(2-methoxy-2-oxoethyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497110
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378795
1-O-ethyl 6-O,7-O-dimethyl (1R,5R)-2-oxo-5-pentyl-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378797
methyl (S)-3-oxo-1-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)cyclohexane-1-carboxylate
CID 139598352
dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10245560
dimethyl (1R,5R)-1-hept-6-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10382367

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 10636596) is dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)CCC[C@]1(C(C)=O)O2.
What is the InChIKey of dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is SKKUYTIJWZYEEX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O6/c1-8(15)14-7-5-6-13(2,20-14)9(11(16)18-3)10(14)12(17)19-4/h5-7H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-1-acetyl-5-methyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 10636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).