[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate

C16H22O6 — CID 11983863

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C16H22O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h7,9H,8H2,1-6H3
InChIKeyGFQJNMAZHWYPCH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.68
Rot. Bonds3

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11983863) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11983863
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C16H22O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h7,9H,8H2,1-6H3
InChIKeyGFQJNMAZHWYPCH-UHFFFAOYSA-N
XLogP2.68
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate (CID 11983863) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GFQJNMAZHWYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h7,9H,8H2,1-6H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11983863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).