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

C12H18O5 — CID 16749289

IUPAC[(1R,2S,5R,7S)-7-hydroxy-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]2C[C@H](O)[C@H]12
InChIInChI=1S/C12H18O5/c1-12(2,3)11(15)16-5-8-9-6(4-7(9)13)10(14)17-8/h6-9,13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyCSSGWTMQDDTQGI-BZNPZCIMSA-N
MW242.27 g/mol
LogP0.50
Rot. Bonds2

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

[(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 16749289) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID16749289
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1R,2S,5R,7S)-7-hydroxy-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]2C[C@H](O)[C@H]12
InChIInChI=1S/C12H18O5/c1-12(2,3)11(15)16-5-8-9-6(4-7(9)13)10(14)17-8/h6-9,13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyCSSGWTMQDDTQGI-BZNPZCIMSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate (CID 16749289) is [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S,5R,7S)-7-hydroxy-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]2C[C@H](O)[C@H]12.
What is the InChIKey of [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CSSGWTMQDDTQGI-BZNPZCIMSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,3)11(15)16-5-8-9-6(4-7(9)13)10(14)17-8/h6-9,13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate?
[(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 242.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,7S)-7-hydroxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 16749289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).