6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C23H14Cl2O9 — CID 66704970

IUPAC6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCOc1cc2c(cc1O)Oc1cc(O)c(OC)cc1C21OC(=O)c2c1cc(C(=O)O)c(Cl)c2Cl
InChIInChI=1S/C23H14Cl2O9/c1-31-16-4-9-14(6-12(16)26)33-15-7-13(27)17(32-2)5-10(15)23(9)11-3-8(21(28)29)19(24)20(25)18(11)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)
InChIKeyKBYYOVKGWRHPRY-UHFFFAOYSA-N
MW505.26 g/mol
LogP4.69
Rot. Bonds3

About 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 66704970) has the molecular formula C23H14Cl2O9 and a molecular weight of 505.26 g/mol. Its IUPAC name is 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID66704970
Molecular FormulaC23H14Cl2O9
Molecular Weight505.26 g/mol
Exact Mass504.00
IUPAC Name6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCOc1cc2c(cc1O)Oc1cc(O)c(OC)cc1C21OC(=O)c2c1cc(C(=O)O)c(Cl)c2Cl
InChIInChI=1S/C23H14Cl2O9/c1-31-16-4-9-14(6-12(16)26)33-15-7-13(27)17(32-2)5-10(15)23(9)11-3-8(21(28)29)19(24)20(25)18(11)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)
InChIKeyKBYYOVKGWRHPRY-UHFFFAOYSA-N
XLogP4.69
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.26
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid with MolForge

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Related Compounds

6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
CID 54255947
8-methoxydibenzo-p-dioxin-2,3,7-triol
CID 71171145
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 91096050
3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54515553
2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 57053994
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
2-(1-aminocyclopropyl)-4-hydroxy-5-methoxybenzoic acid
CID 105480283
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870805
(6'-acetyloxy-4,5-diamino-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 18522191

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 66704970) is 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is COc1cc2c(cc1O)Oc1cc(O)c(OC)cc1C21OC(=O)c2c1cc(C(=O)O)c(Cl)c2Cl.
What is the InChIKey of 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is KBYYOVKGWRHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O9/c1-31-16-4-9-14(6-12(16)26)33-15-7-13(27)17(32-2)5-10(15)23(9)11-3-8(21(28)29)19(24)20(25)18(11)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29).
What are the key properties of 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 505.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 66704970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).