3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium

C24H24NO5+ — CID 58797704

IUPAC3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium
SMILESCOC1C=CC2C(=C1)Oc1cc(OCCC[NH3+])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H23NO5/c1-27-15-7-9-19-21(13-15)29-22-14-16(28-12-4-11-25)8-10-20(22)24(19)18-6-3-2-5-17(18)23(26)30-24/h2-3,5-10,13-15,19H,4,11-12,25H2,1H3/p+1
InChIKeySJDRBFFAKCYWGZ-UHFFFAOYSA-O
MW406.46 g/mol
LogP2.59
Rot. Bonds5

About 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium

3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium (PubChem CID 58797704) has the molecular formula C24H24NO5+ and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium.

Molecular Properties

Compound Name3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium
PubChem CID58797704
Molecular FormulaC24H24NO5+
Molecular Weight406.46 g/mol
Exact Mass406.16
IUPAC Name3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium
SMILESCOC1C=CC2C(=C1)Oc1cc(OCCC[NH3+])ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H23NO5/c1-27-15-7-9-19-21(13-15)29-22-14-16(28-12-4-11-25)8-10-20(22)24(19)18-6-3-2-5-17(18)23(26)30-24/h2-3,5-10,13-15,19H,4,11-12,25H2,1H3/p+1
InChIKeySJDRBFFAKCYWGZ-UHFFFAOYSA-O
XLogP2.59
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate
CID 70870535
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175118744
3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
CID 157469902
3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 134269242
(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
CID 40649136
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666

Frequently Asked Questions

What is the IUPAC name of 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium?
The IUPAC name of 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium (CID 58797704) is 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium.
What is the SMILES notation for 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium?
The canonical SMILES for 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium is COC1C=CC2C(=C1)Oc1cc(OCCC[NH3+])ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium?
The InChIKey is SJDRBFFAKCYWGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23NO5/c1-27-15-7-9-19-21(13-15)29-22-14-16(28-12-4-11-25)8-10-20(22)24(19)18-6-3-2-5-17(18)23(26)30-24/h2-3,5-10,13-15,19H,4,11-12,25H2,1H3/p+1.
What are the key properties of 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium?
3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium has a molecular weight of 406.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium is sourced from PubChem (CID 58797704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).