3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

C22H15N3O6 — CID 175118744

IUPAC3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOCOc1ccc2c(c1)Oc1cc(ON=[N+]=[N-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H15N3O6/c1-27-12-28-13-6-8-17-19(10-13)29-20-11-14(31-25-24-23)7-9-18(20)22(17)16-5-3-2-4-15(16)21(26)30-22/h2-11H,12H2,1H3
InChIKeyXVCXFRUBBOOLEK-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.84
Rot. Bonds5

About 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 175118744) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID175118744
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOCOc1ccc2c(c1)Oc1cc(ON=[N+]=[N-])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C22H15N3O6/c1-27-12-28-13-6-8-17-19(10-13)29-20-11-14(31-25-24-23)7-9-18(20)22(17)16-5-3-2-4-15(16)21(26)30-22/h2-11H,12H2,1H3
InChIKeyXVCXFRUBBOOLEK-UHFFFAOYSA-N
XLogP4.84
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
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
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
3'-ethenyl-7'-(methoxymethoxy)-2'-[(E)-2-(methoxymethoxy)prop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 154937493
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
3',6'-bis[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57134475
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
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

Frequently Asked Questions

What is the IUPAC name of 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 175118744) is 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is COCOc1ccc2c(c1)Oc1cc(ON=[N+]=[N-])ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XVCXFRUBBOOLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-27-12-28-13-6-8-17-19(10-13)29-20-11-14(31-25-24-23)7-9-18(20)22(17)16-5-3-2-4-15(16)21(26)30-22/h2-11H,12H2,1H3.
What are the key properties of 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 417.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 175118744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).