dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

C21H26O7 — CID 134925504

IUPACdimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C21H26O7/c1-19(2,3)11-9-12(20(4,5)6)15(22)21(10-11)14(18(25)27-8)13(16(23)26-7)17(24)28-21/h9-10H,1-8H3
InChIKeyXPQVTKOUOBAJSF-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.45
Rot. Bonds2

About dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (PubChem CID 134925504) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
PubChem CID134925504
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namedimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C21H26O7/c1-19(2,3)11-9-12(20(4,5)6)15(22)21(10-11)14(18(25)27-8)13(16(23)26-7)17(24)28-21/h9-10H,1-8H3
InChIKeyXPQVTKOUOBAJSF-UHFFFAOYSA-N
XLogP2.45
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate with MolForge

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Related Compounds

Spirohexenolide B
CID 44557442
Methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
CID 134140622
(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102100747
Tetramethyl 1,3,4,5-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 102255091
Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-7,9-diene-4-carboxylate
CID 134839765
Dimethyl 8,10-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134923816
Dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134924432
Dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134924434
Dimethyl 9-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925505
(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 139091358
(5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 172013791
Methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10572593

Frequently Asked Questions

What is the IUPAC name of dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The IUPAC name of dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (CID 134925504) is dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1=O.
What is the InChIKey of dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The InChIKey is XPQVTKOUOBAJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-19(2,3)11-9-12(20(4,5)6)15(22)21(10-11)14(18(25)27-8)13(16(23)26-7)17(24)28-21/h9-10H,1-8H3.
What are the key properties of dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate is sourced from PubChem (CID 134925504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).