1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate

C27H13N3O16S2 — CID 88933485

IUPAC1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate
SMILESO=C1C2=C(CC3C(=O)N(O)C(=O)C3=C2)C(=O)C1OS(=O)(=O)c1cccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(O)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C27H13N3O16S2/c31-19-11-5-13-14(23(34)28(39)22(13)33)6-12(11)20(32)21(19)45-47(41,42)9-2-1-3-10(4-9)48(43,44)46-30-26(37)17-7-15-16(8-18(17)27(30)38)25(36)29(40)24(15)35/h1-5,7-8,14,21,39-40H,6H2
InChIKeyCHRIDSWSOORNMN-UHFFFAOYSA-N
MW699.54 g/mol
LogP-2.81
Rot. Bonds6

About 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate

1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate (PubChem CID 88933485) has the molecular formula C27H13N3O16S2 and a molecular weight of 699.54 g/mol. Its IUPAC name is 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate.

Molecular Properties

Compound Name1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate
PubChem CID88933485
Molecular FormulaC27H13N3O16S2
Molecular Weight699.54 g/mol
Exact Mass698.97
IUPAC Name1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate
SMILESO=C1C2=C(CC3C(=O)N(O)C(=O)C3=C2)C(=O)C1OS(=O)(=O)c1cccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(O)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C27H13N3O16S2/c31-19-11-5-13-14(23(34)28(39)22(13)33)6-12(11)20(32)21(19)45-47(41,42)9-2-1-3-10(4-9)48(43,44)46-30-26(37)17-7-15-16(8-18(17)27(30)38)25(36)29(40)24(15)35/h1-5,7-8,14,21,39-40H,6H2
InChIKeyCHRIDSWSOORNMN-UHFFFAOYSA-N
XLogP-2.81
TPSA276.86 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.54
LogP ≤ 5-2.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate?
The IUPAC name of 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate (CID 88933485) is 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate.
What is the SMILES notation for 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate?
The canonical SMILES for 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate is O=C1C2=C(CC3C(=O)N(O)C(=O)C3=C2)C(=O)C1OS(=O)(=O)c1cccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(O)c(=O)c4cc3c2=O)c1.
What is the InChIKey of 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate?
The InChIKey is CHRIDSWSOORNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13N3O16S2/c31-19-11-5-13-14(23(34)28(39)22(13)33)6-12(11)20(32)21(19)45-47(41,42)9-2-1-3-10(4-9)48(43,44)46-30-26(37)17-7-15-16(8-18(17)27(30)38)25(36)29(40)24(15)35/h1-5,7-8,14,21,39-40H,6H2.
What are the key properties of 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate?
1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate has a molecular weight of 699.54 g/mol, XLogP of -2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-1,3,5,7-tetraoxo-3a,4-dihydrocyclopenta[f]isoindol-6-yl) 3-O-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) benzene-1,3-disulfonate is sourced from PubChem (CID 88933485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).