7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H5ClI6O5 — CID 11607760

IUPAC7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(I)c(I)cc(Cl)c21
InChIInChI=1S/C20H5ClI6O5/c21-6-3-7(22)12(25)11-10(6)19(30)32-20(11)4-1-8(23)15(28)13(26)17(4)31-18-5(20)2-9(24)16(29)14(18)27/h1-3,28-29H
InChIKeyBLVOPGBQPNRLNK-UHFFFAOYSA-N
MW1122.13 g/mol
LogP7.95
Rot. Bonds

About 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 11607760) has the molecular formula C20H5ClI6O5 and a molecular weight of 1122.13 g/mol. Its IUPAC name is 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID11607760
Molecular FormulaC20H5ClI6O5
Molecular Weight1122.13 g/mol
Exact Mass1121.41
IUPAC Name7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(I)c(I)cc(Cl)c21
InChIInChI=1S/C20H5ClI6O5/c21-6-3-7(22)12(25)11-10(6)19(30)32-20(11)4-1-8(23)15(28)13(26)17(4)31-18-5(20)2-9(24)16(29)14(18)27/h1-3,28-29H
InChIKeyBLVOPGBQPNRLNK-UHFFFAOYSA-N
XLogP7.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.13
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorescein
CID 16850
Erythrosine
CID 3259
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, sodium salt (1:2)
CID 12961638
Rose Bengal Lactone
CID 69439
2',7'-Dichlorofluorescein
CID 64944
D&C Orange No. 10
CID 92311
2,3,4,5-Tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoic acid
CID 25474
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
CID 67042721
Tetrachlorofluorescein
CID 80424
CID 68540858
CID 68540858
2',7'-Dichloro-3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-ar-carboxylic acid
CID 132525
CID 156588715
CID 156588715

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 11607760) is 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(I)c(I)cc(Cl)c21.
What is the InChIKey of 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is BLVOPGBQPNRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5ClI6O5/c21-6-3-7(22)12(25)11-10(6)19(30)32-20(11)4-1-8(23)15(28)13(26)17(4)31-18-5(20)2-9(24)16(29)14(18)27/h1-3,28-29H.
What are the key properties of 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 1122.13 g/mol, XLogP of 7.95, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 11607760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).