[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C12H18O5 — CID 54582354

IUPAC[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H18O5/c1-12(2,3)11(14)16-7-9-8(13)5-6-10(15-4)17-9/h5-6,9-10H,7H2,1-4H3/t9-,10+/m1/s1
InChIKeyOAMYDNUTDNEHRO-ZJUUUORDSA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds3

About [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54582354) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID54582354
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H18O5/c1-12(2,3)11(14)16-7-9-8(13)5-6-10(15-4)17-9/h5-6,9-10H,7H2,1-4H3/t9-,10+/m1/s1
InChIKeyOAMYDNUTDNEHRO-ZJUUUORDSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 11367256
[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
(2S,6R)-6-(hydroxymethyl)-2-isopropoxy-2H-pyran-5-one
CID 54585249
(2S,6R)-6-(hydroxymethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2H-pyran-5-one
CID 137648350
[(2S,6R)-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11402978
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53249072
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53249073
[(2R,6S)-4-[(Acetyloxy)methyl]-6-(3-methylbutoxy)-3-oxo-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 53304831
(2S,6R)-6-(hydroxymethyl)-2-isobutoxy-2H-pyran-5-one
CID 53305124
(2R,6R)-2-tert-butoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 53305125
(2S,6R)-6-(hydroxymethyl)-2-isopentyloxy-2H-pyran-5-one
CID 53305127

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 54582354) is [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OAMYDNUTDNEHRO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,3)11(14)16-7-9-8(13)5-6-10(15-4)17-9/h5-6,9-10H,7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 242.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54582354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).