diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

C16H24O7 — CID 2836319

IUPACdiethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC
InChIInChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3
InChIKeyWJYLFABUDRLBIA-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.23
Rot. Bonds4

About diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate (PubChem CID 2836319) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
PubChem CID2836319
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namediethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC
InChIInChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3
InChIKeyWJYLFABUDRLBIA-UHFFFAOYSA-N
XLogP1.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The IUPAC name of diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate (CID 2836319) is diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate.
What is the SMILES notation for diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The canonical SMILES for diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate is CCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC.
What is the InChIKey of diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The InChIKey is WJYLFABUDRLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3.
What are the key properties of diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate is sourced from PubChem (CID 2836319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).