dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C17H15ClO6 — CID 11783093

IUPACdimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccc(Cl)cc3)CCC(=O)[C@@H]1O2
InChIInChI=1S/C17H15ClO6/c1-22-15(20)12-13(16(21)23-2)17(8-7-11(19)14(12)24-17)9-3-5-10(18)6-4-9/h3-6,14H,7-8H2,1-2H3/t14-,17-/m0/s1
InChIKeyLLKRWVWXZRFPJM-YOEHRIQHSA-N
MW350.75 g/mol
LogP1.94
Rot. Bonds3

About dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 11783093) has the molecular formula C17H15ClO6 and a molecular weight of 350.75 g/mol. Its IUPAC name is dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID11783093
Molecular FormulaC17H15ClO6
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Namedimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccc(Cl)cc3)CCC(=O)[C@@H]1O2
InChIInChI=1S/C17H15ClO6/c1-22-15(20)12-13(16(21)23-2)17(8-7-11(19)14(12)24-17)9-3-5-10(18)6-4-9/h3-6,14H,7-8H2,1-2H3/t14-,17-/m0/s1
InChIKeyLLKRWVWXZRFPJM-YOEHRIQHSA-N
XLogP1.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 11783093) is dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccc(Cl)cc3)CCC(=O)[C@@H]1O2.
What is the InChIKey of dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is LLKRWVWXZRFPJM-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H15ClO6/c1-22-15(20)12-13(16(21)23-2)17(8-7-11(19)14(12)24-17)9-3-5-10(18)6-4-9/h3-6,14H,7-8H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl (1S,5R)-1-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 350.75 g/mol, XLogP of 1.94, 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-(4-chlorophenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 11783093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).