3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid

C27H17Cl2NO11 — CID 54204641

IUPAC3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
SMILESCOc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(-c3cc(O)n(C(=O)O)c3O)ccc21
InChIInChI=1S/C27H17Cl2NO11/c1-38-15-7-13-22(18(28)20(15)32)40-23-14(8-16(39-2)21(33)19(23)29)27(13)12-4-3-9(5-11(12)25(35)41-27)10-6-17(31)30(24(10)34)26(36)37/h3-8,31-34H,1-2H3,(H,36,37)
InChIKeyPRQMAPVKUTUBIJ-UHFFFAOYSA-N
MW602.34 g/mol
LogP5.40
Rot. Bonds3

About 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid

3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (PubChem CID 54204641) has the molecular formula C27H17Cl2NO11 and a molecular weight of 602.34 g/mol. Its IUPAC name is 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
PubChem CID54204641
Molecular FormulaC27H17Cl2NO11
Molecular Weight602.34 g/mol
Exact Mass601.02
IUPAC Name3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
SMILESCOc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(-c3cc(O)n(C(=O)O)c3O)ccc21
InChIInChI=1S/C27H17Cl2NO11/c1-38-15-7-13-22(18(28)20(15)32)40-23-14(8-16(39-2)21(33)19(23)29)27(13)12-4-3-9(5-11(12)25(35)41-27)10-6-17(31)30(24(10)34)26(36)37/h3-8,31-34H,1-2H3,(H,36,37)
InChIKeyPRQMAPVKUTUBIJ-UHFFFAOYSA-N
XLogP5.40
TPSA177.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.34
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The IUPAC name of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (CID 54204641) is 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.
What is the SMILES notation for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The canonical SMILES for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is COc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(-c3cc(O)n(C(=O)O)c3O)ccc21.
What is the InChIKey of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The InChIKey is PRQMAPVKUTUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2NO11/c1-38-15-7-13-22(18(28)20(15)32)40-23-14(8-16(39-2)21(33)19(23)29)27(13)12-4-3-9(5-11(12)25(35)41-27)10-6-17(31)30(24(10)34)26(36)37/h3-8,31-34H,1-2H3,(H,36,37).
What are the key properties of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid has a molecular weight of 602.34 g/mol, XLogP of 5.40, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is sourced from PubChem (CID 54204641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).