1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H13BrO6 — CID 155928253

IUPAC1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(C(=O)CBr)c32)c2ccccc21
InChIInChI=1S/C22H13BrO6/c23-10-17(26)14-7-12(25)9-19-20(14)22(16-6-5-11(24)8-18(16)28-19)15-4-2-1-3-13(15)21(27)29-22/h1-9,24-25H,10H2
InChIKeyKHUFZCKURBOXRS-UHFFFAOYSA-N
MW453.24 g/mol
LogP4.24
Rot. Bonds2

About 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155928253) has the molecular formula C22H13BrO6 and a molecular weight of 453.24 g/mol. Its IUPAC name is 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155928253
Molecular FormulaC22H13BrO6
Molecular Weight453.24 g/mol
Exact Mass451.99
IUPAC Name1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(C(=O)CBr)c32)c2ccccc21
InChIInChI=1S/C22H13BrO6/c23-10-17(26)14-7-12(25)9-19-20(14)22(16-6-5-11(24)8-18(16)28-19)15-4-2-1-3-13(15)21(27)29-22/h1-9,24-25H,10H2
InChIKeyKHUFZCKURBOXRS-UHFFFAOYSA-N
XLogP4.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165403619
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143295414
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013

Frequently Asked Questions

What is the IUPAC name of 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155928253) is 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(C(=O)CBr)c32)c2ccccc21.
What is the InChIKey of 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KHUFZCKURBOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO6/c23-10-17(26)14-7-12(25)9-19-20(14)22(16-6-5-11(24)8-18(16)28-19)15-4-2-1-3-13(15)21(27)29-22/h1-9,24-25H,10H2.
What are the key properties of 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 453.24 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155928253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).