dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C17H16O6 — CID 14064113

IUPACdimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)CCC(=O)C1O2
InChIInChI=1S/C17H16O6/c1-21-15(19)12-13(16(20)22-2)17(10-6-4-3-5-7-10)9-8-11(18)14(12)23-17/h3-7,14H,8-9H2,1-2H3
InChIKeyIPWDBCOZPFVFRW-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.29
Rot. Bonds3

About dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 14064113) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID14064113
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namedimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)CCC(=O)C1O2
InChIInChI=1S/C17H16O6/c1-21-15(19)12-13(16(20)22-2)17(10-6-4-3-5-7-10)9-8-11(18)14(12)23-17/h3-7,14H,8-9H2,1-2H3
InChIKeyIPWDBCOZPFVFRW-UHFFFAOYSA-N
XLogP1.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 14064113) is dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)CCC(=O)C1O2.
What is the InChIKey of dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is IPWDBCOZPFVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-21-15(19)12-13(16(20)22-2)17(10-6-4-3-5-7-10)9-8-11(18)14(12)23-17/h3-7,14H,8-9H2,1-2H3.
What are the key properties of dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-1-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 14064113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).