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

C16H26O5 — CID 53249072

IUPAC[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C16H26O5/c1-11(2)8-9-19-14-7-6-12(17)13(21-14)10-20-15(18)16(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyCYLQSHHTLUSPSS-KGLIPLIRSA-N
MW298.38 g/mol
LogP2.49
Rot. Bonds6

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

[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53249072) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53249072
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C16H26O5/c1-11(2)8-9-19-14-7-6-12(17)13(21-14)10-20-15(18)16(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyCYLQSHHTLUSPSS-KGLIPLIRSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53249072) is [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CYLQSHHTLUSPSS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26O5/c1-11(2)8-9-19-14-7-6-12(17)13(21-14)10-20-15(18)16(3,4)5/h6-7,11,13-14H,8-10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of [(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.38 g/mol, XLogP of 2.49, 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 2,2-dimethylpropanoate is sourced from PubChem (CID 53249072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).