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

C20H7Br5O5 — CID 156905114

IUPAC1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c(Br)c(O)c(Br)c(Br)c12
InChIInChI=1S/C20H7Br5O5/c21-9-5-8-17(13(24)15(9)26)29-18-10(11(22)12(23)16(27)14(18)25)20(8)7-4-2-1-3-6(7)19(28)30-20/h1-5,26-27H
InChIKeyMUPMOUCTIGXXMF-UHFFFAOYSA-N
MW726.79 g/mol
LogP7.48
Rot. Bonds

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

1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 156905114) has the molecular formula C20H7Br5O5 and a molecular weight of 726.79 g/mol. Its IUPAC name is 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID156905114
Molecular FormulaC20H7Br5O5
Molecular Weight726.79 g/mol
Exact Mass721.62
IUPAC Name1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c(Br)c(O)c(Br)c(Br)c12
InChIInChI=1S/C20H7Br5O5/c21-9-5-8-17(13(24)15(9)26)29-18-10(11(22)12(23)16(27)14(18)25)20(8)7-4-2-1-3-6(7)19(28)30-20/h1-5,26-27H
InChIKeyMUPMOUCTIGXXMF-UHFFFAOYSA-N
XLogP7.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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
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
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-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
CID 100979687
3',4,5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-4H-xanthene]-1-one
CID 69351282
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
CID 67042721
[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-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967

Frequently Asked Questions

What is the IUPAC name of 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 156905114) is 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c(Br)c(O)c(Br)c(Br)c12.
What is the InChIKey of 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MUPMOUCTIGXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7Br5O5/c21-9-5-8-17(13(24)15(9)26)29-18-10(11(22)12(23)16(27)14(18)25)20(8)7-4-2-1-3-6(7)19(28)30-20/h1-5,26-27H.
What are the key properties of 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 726.79 g/mol, XLogP of 7.48, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 156905114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).