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

C13H20O4 — CID 11096722

IUPAC[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2CC[C@]12C
InChIInChI=1S/C13H20O4/c1-12(2,3)11(15)16-7-9-13(4)6-5-8(13)10(14)17-9/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyZGPUEFQTYKWDIR-RWEMILLDSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds2

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

[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11096722) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11096722
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2CC[C@]12C
InChIInChI=1S/C13H20O4/c1-12(2,3)11(15)16-7-9-13(4)6-5-8(13)10(14)17-9/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyZGPUEFQTYKWDIR-RWEMILLDSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4,4-Diethyl-5-oxooxolan-2-yl)methyl octanoate
CID 76326637
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2,2-trifluoroacetate
CID 21763622
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2,2-trifluoroacetate
CID 21763623
((2S)-6,7-Dichloro-1-methyl-4-oxo-3-oxabicyclo(3.2.0)hept-2-yl)methyl 2,2-dimethylpropanoate
CID 11426838
[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749394
(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 10351909
[(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,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 11777941
(1S,4R,5R)-4,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 21763593
(1R,4R,5S)-4,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 21763615

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (CID 11096722) is [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)[C@@H]2CC[C@]12C.
What is the InChIKey of [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZGPUEFQTYKWDIR-RWEMILLDSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,3)11(15)16-7-9-13(4)6-5-8(13)10(14)17-9/h8-9H,5-7H2,1-4H3/t8-,9+,13-/m0/s1.
What are the key properties of [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).