dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

C17H18O7 — CID 134924432

IUPACdimethyl 8-tert-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=CC(C(C)(C)C)=CC2=O)OC1=O
InChIInChI=1S/C17H18O7/c1-16(2,3)9-6-7-17(10(18)8-9)12(15(21)23-5)11(13(19)22-4)14(20)24-17/h6-8H,1-5H3
InChIKeyFLGCRRNHMVGUPV-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.04
Rot. Bonds2

About dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (PubChem CID 134924432) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
PubChem CID134924432
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namedimethyl 8-tert-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=CC(C(C)(C)C)=CC2=O)OC1=O
InChIInChI=1S/C17H18O7/c1-16(2,3)9-6-7-17(10(18)8-9)12(15(21)23-5)11(13(19)22-4)14(20)24-17/h6-8H,1-5H3
InChIKeyFLGCRRNHMVGUPV-UHFFFAOYSA-N
XLogP1.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.04
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 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspertetronin A, (S)-(+)-
CID 162623539
Graminin A
CID 122706826
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
CID 10935740
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 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925504
Dimethyl 9-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925505
Gregatin A
CID 162623562
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309957
[(1R)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309958
ethyl 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-methoxypropyl)-5-methyl-4-oxofuran-3-carboxylate
CID 166126811
methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate
CID 166126824

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The IUPAC name of dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (CID 134924432) is dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 8-tert-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=CC(C(C)(C)C)=CC2=O)OC1=O.
What is the InChIKey of dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The InChIKey is FLGCRRNHMVGUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-16(2,3)9-6-7-17(10(18)8-9)12(15(21)23-5)11(13(19)22-4)14(20)24-17/h6-8H,1-5H3.
What are the key properties of dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate has a molecular weight of 334.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate is sourced from PubChem (CID 134924432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).