methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate

C21H28O7 — CID 10572593

IUPACmethyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)OC12C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C2OC
InChIInChI=1S/C21H28O7/c1-19(2,3)11-10-12(20(4,5)6)16(26-8)21(15(11)22)13(17(23)27-9)14(25-7)18(24)28-21/h10H,1-9H3
InChIKeyXGZOXBLZOGMFLX-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.86
Rot. Bonds3

About methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate

methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate (PubChem CID 10572593) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
PubChem CID10572593
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namemethyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)OC12C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C2OC
InChIInChI=1S/C21H28O7/c1-19(2,3)11-10-12(20(4,5)6)16(26-8)21(15(11)22)13(17(23)27-9)14(25-7)18(24)28-21/h10H,1-9H3
InChIKeyXGZOXBLZOGMFLX-UHFFFAOYSA-N
XLogP2.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-7,9-diene-4-carboxylate
CID 134839765
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 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925504
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10546577
Methyl 6,9-ditert-butyl-3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470693
methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 102090553
[2-Methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 102212784
[2-Methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate
CID 102212786
trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258168
2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258170

Frequently Asked Questions

What is the IUPAC name of methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The IUPAC name of methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate (CID 10572593) is methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate.
What is the SMILES notation for methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The canonical SMILES for methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate is COC(=O)C1=C(OC)C(=O)OC12C(=O)C(C(C)(C)C)=CC(C(C)(C)C)=C2OC.
What is the InChIKey of methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The InChIKey is XGZOXBLZOGMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-19(2,3)11-10-12(20(4,5)6)16(26-8)21(15(11)22)13(17(23)27-9)14(25-7)18(24)28-21/h10H,1-9H3.
What are the key properties of methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate is sourced from PubChem (CID 10572593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).