[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate

C13H20O5 — CID 53249073

IUPAC[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O
InChIInChI=1S/C13H20O5/c1-9(2)6-7-16-13-5-4-11(15)12(18-13)8-17-10(3)14/h4-5,9,12-13H,6-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyIRSBJHKEWHQTNC-OLZOCXBDSA-N
MW256.30 g/mol
LogP1.46
Rot. Bonds6

About [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate (PubChem CID 53249073) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate
PubChem CID53249073
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O
InChIInChI=1S/C13H20O5/c1-9(2)6-7-16-13-5-4-11(15)12(18-13)8-17-10(3)14/h4-5,9,12-13H,6-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyIRSBJHKEWHQTNC-OLZOCXBDSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-[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
[(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-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-isopentyloxy-2H-pyran-5-one
CID 53304832
(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
[(2S,6R)-2-isobutoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305267

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate (CID 53249073) is [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O.
What is the InChIKey of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate?
The InChIKey is IRSBJHKEWHQTNC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(2)6-7-16-13-5-4-11(15)12(18-13)8-17-10(3)14/h4-5,9,12-13H,6-8H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 53249073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).