(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C25H9Cl6NO9 — CID 90814871

IUPAC(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl
InChIInChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h1-5,33-36H
InChIKeyRNCDIYZJYIGITP-UHFFFAOYSA-N
MW680.06 g/mol
LogP7.07
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 90814871) has the molecular formula C25H9Cl6NO9 and a molecular weight of 680.06 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID90814871
Molecular FormulaC25H9Cl6NO9
Molecular Weight680.06 g/mol
Exact Mass676.84
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl
InChIInChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h1-5,33-36H
InChIKeyRNCDIYZJYIGITP-UHFFFAOYSA-N
XLogP7.07
TPSA147.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 90814871) is (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is O=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is RNCDIYZJYIGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h1-5,33-36H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 680.06 g/mol, XLogP of 7.07, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 90814871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).