dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C18H18O6 — CID 10758780

IUPACdimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CC[C@]1(C(=O)c1ccccc1)O2
InChIInChI=1S/C18H18O6/c1-17-9-10-18(24-17,14(19)11-7-5-4-6-8-11)13(16(21)23-3)12(17)15(20)22-2/h4-8H,9-10H2,1-3H3/t17-,18+/m1/s1
InChIKeyRHBZZVNRPINCEL-MSOLQXFVSA-N
MW330.34 g/mol
LogP1.83
Rot. Bonds4

About dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 10758780) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID10758780
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namedimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CC[C@]1(C(=O)c1ccccc1)O2
InChIInChI=1S/C18H18O6/c1-17-9-10-18(24-17,14(19)11-7-5-4-6-8-11)13(16(21)23-3)12(17)15(20)22-2/h4-8H,9-10H2,1-3H3/t17-,18+/m1/s1
InChIKeyRHBZZVNRPINCEL-MSOLQXFVSA-N
XLogP1.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,5S)-1-benzoyl-5-phenyl-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
CID 10669052
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
ethane;methoxymethane;methyl benzoate
CID 90999424
[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886
(2-methyl-3,3-diphenyloxiran-2-yl)-phenylmethanone
CID 15402871
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
(1-methylcyclopropyl) benzoate
CID 14416714
[(2S,4S)-2-(methoxymethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54245313
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 10758780) is dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)CC[C@]1(C(=O)c1ccccc1)O2.
What is the InChIKey of dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is RHBZZVNRPINCEL-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H18O6/c1-17-9-10-18(24-17,14(19)11-7-5-4-6-8-11)13(16(21)23-3)12(17)15(20)22-2/h4-8H,9-10H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 10758780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).