[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate

C12H18O5 — CID 53305415

IUPAC[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)(C)C)C=CC1=O
InChIInChI=1S/C12H18O5/c1-8(13)15-7-10-9(14)5-6-11(16-10)17-12(2,3)4/h5-6,10-11H,7H2,1-4H3/t10-,11-/m1/s1
InChIKeyRQWKVPADTWOEFO-GHMZBOCLSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds3

About [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate

[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate (PubChem CID 53305415) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate
PubChem CID53305415
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)(C)C)C=CC1=O
InChIInChI=1S/C12H18O5/c1-8(13)15-7-10-9(14)5-6-11(16-10)17-12(2,3)4/h5-6,10-11H,7H2,1-4H3/t10-,11-/m1/s1
InChIKeyRQWKVPADTWOEFO-GHMZBOCLSA-N
XLogP1.21
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 ≤ 51.21
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
(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
[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305266

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate (CID 53305415) is [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)(C)C)C=CC1=O.
What is the InChIKey of [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate?
The InChIKey is RQWKVPADTWOEFO-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(13)15-7-10-9(14)5-6-11(16-10)17-12(2,3)4/h5-6,10-11H,7H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate?
[(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate has a molecular weight of 242.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 53305415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).