tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate

C32H33NO6 — CID 139620192

IUPACtert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C1(CNc2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)CCCCC1
InChIInChI=1S/C32H33NO6/c1-30(2,3)39-38-29(35)31(18-9-4-10-19-31)20-33-24-15-11-17-26-27(24)32(23-14-7-8-16-25(23)36-26)22-13-6-5-12-21(22)28(34)37-32/h5-8,11-17,33H,4,9-10,18-20H2,1-3H3
InChIKeyQIXXWDJJNDIKEG-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.89
Rot. Bonds5

About tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate

tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate (PubChem CID 139620192) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate
PubChem CID139620192
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Nametert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C1(CNc2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)CCCCC1
InChIInChI=1S/C32H33NO6/c1-30(2,3)39-38-29(35)31(18-9-4-10-19-31)20-33-24-15-11-17-26-27(24)32(23-14-7-8-16-25(23)36-26)22-13-6-5-12-21(22)28(34)37-32/h5-8,11-17,33H,4,9-10,18-20H2,1-3H3
InChIKeyQIXXWDJJNDIKEG-UHFFFAOYSA-N
XLogP6.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate with MolForge

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Related Compounds

1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139649325
1'-[2-(ethylamino)-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139790629
1'-[(1-anilino-2,4-dimethylcyclohexyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761199
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
1'-[[1-(2,4-dimethylanilino)-2-ethylcyclopentyl]amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139719210
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
1'-[2-(diethylamino)-4-ethylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727146
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620180
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate?
The IUPAC name of tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate (CID 139620192) is tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate.
What is the SMILES notation for tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate?
The canonical SMILES for tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate is CC(C)(C)OOC(=O)C1(CNc2cccc3c2C2(OC(=O)c4ccccc42)c2ccccc2O3)CCCCC1.
What is the InChIKey of tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate?
The InChIKey is QIXXWDJJNDIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-30(2,3)39-38-29(35)31(18-9-4-10-19-31)20-33-24-15-11-17-26-27(24)32(23-14-7-8-16-25(23)36-26)22-13-6-5-12-21(22)28(34)37-32/h5-8,11-17,33H,4,9-10,18-20H2,1-3H3.
What are the key properties of tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate?
tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate has a molecular weight of 527.62 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)amino]methyl]cyclohexane-1-carboperoxoate is sourced from PubChem (CID 139620192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).