dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C24H22O6 — CID 10669052

IUPACdimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CCC[C@]1(C(=O)c1ccccc1)O2
InChIInChI=1S/C24H22O6/c1-28-21(26)18-19(22(27)29-2)24(20(25)16-10-5-3-6-11-16)15-9-14-23(18,30-24)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyMQEGGMXUYDMWCZ-ZEQRLZLVSA-N
MW406.43 g/mol
LogP3.36
Rot. Bonds5

About dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 10669052) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID10669052
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Namedimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CCC[C@]1(C(=O)c1ccccc1)O2
InChIInChI=1S/C24H22O6/c1-28-21(26)18-19(22(27)29-2)24(20(25)16-10-5-3-6-11-16)15-9-14-23(18,30-24)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyMQEGGMXUYDMWCZ-ZEQRLZLVSA-N
XLogP3.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 10669052) is dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)CCC[C@]1(C(=O)c1ccccc1)O2.
What is the InChIKey of dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is MQEGGMXUYDMWCZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H22O6/c1-28-21(26)18-19(22(27)29-2)24(20(25)16-10-5-3-6-11-16)15-9-14-23(18,30-24)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 10669052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).