tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate

C26H22O7 — CID 139620200

IUPACtert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
SMILESCOc1ccc2c(c1)Oc1cc(C(=O)OOC(C)(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C26H22O7/c1-25(2,3)33-32-23(27)15-9-11-19-21(13-15)30-22-14-16(29-4)10-12-20(22)26(19)18-8-6-5-7-17(18)24(28)31-26/h5-14H,1-4H3
InChIKeyQYLOWHDYFZQOBO-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate

tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate (PubChem CID 139620200) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
PubChem CID139620200
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Nametert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
SMILESCOc1ccc2c(c1)Oc1cc(C(=O)OOC(C)(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C26H22O7/c1-25(2,3)33-32-23(27)15-9-11-19-21(13-15)30-22-14-16(29-4)10-12-20(22)26(19)18-8-6-5-7-17(18)24(28)31-26/h5-14H,1-4H3
InChIKeyQYLOWHDYFZQOBO-UHFFFAOYSA-N
XLogP5.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620180
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
ditert-butyl 2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-dicarboperoxoate
CID 139620188
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The IUPAC name of tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate (CID 139620200) is tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate.
What is the SMILES notation for tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The canonical SMILES for tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate is COc1ccc2c(c1)Oc1cc(C(=O)OOC(C)(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
The InChIKey is QYLOWHDYFZQOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-25(2,3)33-32-23(27)15-9-11-19-21(13-15)30-22-14-16(29-4)10-12-20(22)26(19)18-8-6-5-7-17(18)24(28)31-26/h5-14H,1-4H3.
What are the key properties of tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate?
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate has a molecular weight of 446.46 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate is sourced from PubChem (CID 139620200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).