ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate

C12H18O6 — CID 536127

IUPACethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate
SMILESCCOC(=O)CC1OCC(=O)C2OC(C)(C)OC12
InChIInChI=1S/C12H18O6/c1-4-15-9(14)5-8-11-10(7(13)6-16-8)17-12(2,3)18-11/h8,10-11H,4-6H2,1-3H3
InChIKeyATUQHJWJLUMKCH-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.43
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate

ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate (PubChem CID 536127) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate
PubChem CID536127
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate
SMILESCCOC(=O)CC1OCC(=O)C2OC(C)(C)OC12
InChIInChI=1S/C12H18O6/c1-4-15-9(14)5-8-11-10(7(13)6-16-8)17-12(2,3)18-11/h8,10-11H,4-6H2,1-3H3
InChIKeyATUQHJWJLUMKCH-UHFFFAOYSA-N
XLogP0.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate with MolForge

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Related Compounds

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CID 10587536
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CID 129777840
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate (CID 536127) is ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate is CCOC(=O)CC1OCC(=O)C2OC(C)(C)OC12.
What is the InChIKey of ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate?
The InChIKey is ATUQHJWJLUMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-15-9(14)5-8-11-10(7(13)6-16-8)17-12(2,3)18-11/h8,10-11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate?
ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate has a molecular weight of 258.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)acetate is sourced from PubChem (CID 536127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).