ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate

C18H28O5 — CID 46849618

IUPACethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@H](CCC(C)=O)CC2=O
InChIInChI=1S/C18H28O5/c1-6-22-16(21)14-10-18(11(2)3)15(20)9-13(8-7-12(4)19)17(14,5)23-18/h11,13-14H,6-10H2,1-5H3/t13-,14+,17+,18-/m1/s1
InChIKeyGDXCBMKNOBQZIX-IDCJVQTKSA-N
MW324.42 g/mol
LogP2.70
Rot. Bonds6

About ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate

ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 46849618) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID46849618
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@H](CCC(C)=O)CC2=O
InChIInChI=1S/C18H28O5/c1-6-22-16(21)14-10-18(11(2)3)15(20)9-13(8-7-12(4)19)17(14,5)23-18/h11,13-14H,6-10H2,1-5H3/t13-,14+,17+,18-/m1/s1
InChIKeyGDXCBMKNOBQZIX-IDCJVQTKSA-N
XLogP2.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

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ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
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ethyl (2R)-4-oxooxetane-2-carboxylate
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ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
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CID 156693316
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate (CID 46849618) is ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@H](CCC(C)=O)CC2=O.
What is the InChIKey of ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is GDXCBMKNOBQZIX-IDCJVQTKSA-N. The full InChI is InChI=1S/C18H28O5/c1-6-22-16(21)14-10-18(11(2)3)15(20)9-13(8-7-12(4)19)17(14,5)23-18/h11,13-14H,6-10H2,1-5H3/t13-,14+,17+,18-/m1/s1.
What are the key properties of ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate?
ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5S,6R)-5-methyl-2-oxo-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 46849618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).