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

C17H28O5 — CID 53305270

IUPAC[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C17H28O5/c1-5-6-7-8-11-20-15-10-9-13(18)14(22-15)12-21-16(19)17(2,3)4/h9-10,14-15H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyARRYAXYUUKKHGD-CABCVRRESA-N
MW312.41 g/mol
LogP3.02
Rot. Bonds8

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

[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53305270) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53305270
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C17H28O5/c1-5-6-7-8-11-20-15-10-9-13(18)14(22-15)12-21-16(19)17(2,3)4/h9-10,14-15H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyARRYAXYUUKKHGD-CABCVRRESA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53305270) is [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ARRYAXYUUKKHGD-CABCVRRESA-N. The full InChI is InChI=1S/C17H28O5/c1-5-6-7-8-11-20-15-10-9-13(18)14(22-15)12-21-16(19)17(2,3)4/h9-10,14-15H,5-8,11-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 312.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).