[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate

C21H24O6 — CID 14089180

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(C)c1
InChIInChI=1S/C21H24O6/c1-12-7-13(2)18(14(3)8-12)19(23)26-10-15-9-16(22)17(11-25-15)27-20(24)21(4,5)6/h7-9,11H,10H2,1-6H3
InChIKeyNLXCNQNNKOHMBO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.87
Rot. Bonds4

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 14089180) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID14089180
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(C)c1
InChIInChI=1S/C21H24O6/c1-12-7-13(2)18(14(3)8-12)19(23)26-10-15-9-16(22)17(11-25-15)27-20(24)21(4,5)6/h7-9,11H,10H2,1-6H3
InChIKeyNLXCNQNNKOHMBO-UHFFFAOYSA-N
XLogP3.87
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.87
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 2,4,6-trimethylbenzoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate (CID 14089180) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(C)c1.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is NLXCNQNNKOHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-12-7-13(2)18(14(3)8-12)19(23)26-10-15-9-16(22)17(11-25-15)27-20(24)21(4,5)6/h7-9,11H,10H2,1-6H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.87, 4 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 2,4,6-trimethylbenzoate is sourced from PubChem (CID 14089180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).