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

C30H19Cl6NO9 — CID 90968776

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

(2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate (PubChem CID 90968776) has the molecular formula C30H19Cl6NO9 and a molecular weight of 750.20 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate
• PubChem CID: 90968776
• Molecular Formula: C30H19Cl6NO9
• Molecular Weight: 750.20 g/mol
• Exact Mass: 746.92
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate
• SMILES: O=C(CCCCCc1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl)On1c(O)ccc1O
• InChI: InChI=1S/C30H19Cl6NO9/c31-14-8-11(4-2-1-3-5-19(40)46-37-17(38)6-7-18(37)39)22(34)21-20(14)29(43)45-30(21)12-9-15(32)25(41)23(35)27(12)44-28-13(30)10-16(33)26(42)24(28)36/h6-10,38-39,41-42H,1-5H2
• InChIKey: MXICUFAXXJQZCU-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 147.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.20
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate (CID 90968776) is (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate is O=C(CCCCCc1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)c(Cl)c2Oc2c1cc(Cl)c(O)c2Cl)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate?

The InChIKey is MXICUFAXXJQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl6NO9/c31-14-8-11(4-2-1-3-5-19(40)46-37-17(38)6-7-18(37)39)22(34)21-20(14)29(43)45-30(21)12-9-15(32)25(41)23(35)27(12)44-28-13(30)10-16(33)26(42)24(28)36/h6-10,38-39,41-42H,1-5H2.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate has a molecular weight of 750.20 g/mol, XLogP of 8.56, 7 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) 6-(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)hexanoate is sourced from PubChem (CID 90968776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).