3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one

C20H10Br4O5 — CID 69351282

IUPAC3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one
SMILESO=C1OC2(C3=C(CC(O)(Br)C=C3)Oc3c2cc(Br)c(O)c3Br)c2c(Br)cccc21
InChIInChI=1S/C20H10Br4O5/c21-11-3-1-2-8-14(11)20(29-18(8)26)9-4-5-19(24,27)7-13(9)28-17-10(20)6-12(22)16(25)15(17)23/h1-6,25,27H,7H2
InChIKeyIKOOXNLMGBCRJR-UHFFFAOYSA-N
MW649.91 g/mol
LogP5.78
Rot. Bonds

About 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one

3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one (PubChem CID 69351282) has the molecular formula C20H10Br4O5 and a molecular weight of 649.91 g/mol. Its IUPAC name is 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one.

Molecular Properties

Compound Name3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one
PubChem CID69351282
Molecular FormulaC20H10Br4O5
Molecular Weight649.91 g/mol
Exact Mass645.73
IUPAC Name3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one
SMILESO=C1OC2(C3=C(CC(O)(Br)C=C3)Oc3c2cc(Br)c(O)c3Br)c2c(Br)cccc21
InChIInChI=1S/C20H10Br4O5/c21-11-3-1-2-8-14(11)20(29-18(8)26)9-4-5-19(24,27)7-13(9)28-17-10(20)6-12(22)16(25)15(17)23/h1-6,25,27H,7H2
InChIKeyIKOOXNLMGBCRJR-UHFFFAOYSA-N
XLogP5.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.91
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 156905114
N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 23183484
2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 4677702
(2',7'-dibromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury;hydrate
CID 4564401
(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
CID 100979687
disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 102462628
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
CID 146159355
3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22256072
5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one
CID 14159167
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786

Frequently Asked Questions

What is the IUPAC name of 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one?
The IUPAC name of 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one (CID 69351282) is 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one.
What is the SMILES notation for 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one?
The canonical SMILES for 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one is O=C1OC2(C3=C(CC(O)(Br)C=C3)Oc3c2cc(Br)c(O)c3Br)c2c(Br)cccc21.
What is the InChIKey of 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one?
The InChIKey is IKOOXNLMGBCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br4O5/c21-11-3-1-2-8-14(11)20(29-18(8)26)9-4-5-19(24,27)7-13(9)28-17-10(20)6-12(22)16(25)15(17)23/h1-6,25,27H,7H2.
What are the key properties of 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one?
3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one has a molecular weight of 649.91 g/mol, XLogP of 5.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one is sourced from PubChem (CID 69351282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).