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

C12H18O4 — CID 11413486

IUPAC[(1S,2S,5R)-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@H]12
InChIInChI=1S/C12H18O4/c1-12(2,3)11(14)15-6-9-7-4-5-8(7)10(13)16-9/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyKELXLYLMZNRMCF-DJLDLDEBSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds2

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

[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11413486) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11413486
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S,2S,5R)-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@H]12
InChIInChI=1S/C12H18O4/c1-12(2,3)11(14)15-6-9-7-4-5-8(7)10(13)16-9/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyKELXLYLMZNRMCF-DJLDLDEBSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,5R)-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
[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749394
[(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (CID 11413486) is [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5R)-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@H]12.
What is the InChIKey of [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KELXLYLMZNRMCF-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)11(14)15-6-9-7-4-5-8(7)10(13)16-9/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m0/s1.
What are the key properties of [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11413486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).