[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate

C16H26O6 — CID 16749394

IUPAC[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCOC1(OCC)C[C@H]2C(=O)O[C@H](COC(=O)C(C)(C)C)[C@H]21
InChIInChI=1S/C16H26O6/c1-6-20-16(21-7-2)8-10-12(16)11(22-13(10)17)9-19-14(18)15(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyQXTGXOQJEOBXLD-UTUOFQBUSA-N
MW314.38 g/mol
LogP1.91
Rot. Bonds6

About [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate

[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 16749394) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID16749394
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCOC1(OCC)C[C@H]2C(=O)O[C@H](COC(=O)C(C)(C)C)[C@H]21
InChIInChI=1S/C16H26O6/c1-6-20-16(21-7-2)8-10-12(16)11(22-13(10)17)9-19-14(18)15(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12+/m1/s1
InChIKeyQXTGXOQJEOBXLD-UTUOFQBUSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,5S,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830982
ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830983
ethyl 2-[(1S,5S,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830984
[(1R,2S,5S)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11075557
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11333613
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11413486
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763618
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763619
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763620
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763621
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763625
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763626

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (CID 16749394) is [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is CCOC1(OCC)C[C@H]2C(=O)O[C@H](COC(=O)C(C)(C)C)[C@H]21.
What is the InChIKey of [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QXTGXOQJEOBXLD-UTUOFQBUSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-20-16(21-7-2)8-10-12(16)11(22-13(10)17)9-19-14(18)15(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12+/m1/s1.
What are the key properties of [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 314.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 16749394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).