(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate

C21H14O8P- — CID 42614803

IUPAC(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
SMILESCOc1ccc2c(c1)Oc1cc(OP(=O)([O-])O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/p-1
InChIKeyQWBZNOKUBXSLRE-UHFFFAOYSA-M
MW425.31 g/mol
LogP3.10
Rot. Bonds3

About (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate

(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate (PubChem CID 42614803) has the molecular formula C21H14O8P- and a molecular weight of 425.31 g/mol. Its IUPAC name is (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate.

Molecular Properties

Compound Name(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
PubChem CID42614803
Molecular FormulaC21H14O8P-
Molecular Weight425.31 g/mol
Exact Mass425.04
IUPAC Name(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
SMILESCOc1ccc2c(c1)Oc1cc(OP(=O)([O-])O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/p-1
InChIKeyQWBZNOKUBXSLRE-UHFFFAOYSA-M
XLogP3.10
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
CID 155410904
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
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',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
[6'-[bis[1-(2-nitrophenyl)ethoxy]phosphoryloxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] bis[1-(2-nitrophenyl)ethyl] phosphate
CID 10796219
(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
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175118744

Frequently Asked Questions

What is the IUPAC name of (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate?
The IUPAC name of (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate (CID 42614803) is (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate.
What is the SMILES notation for (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate?
The canonical SMILES for (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate is COc1ccc2c(c1)Oc1cc(OP(=O)([O-])O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate?
The InChIKey is QWBZNOKUBXSLRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/p-1.
What are the key properties of (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate?
(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate has a molecular weight of 425.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate is sourced from PubChem (CID 42614803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).