4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C28H30N2O9 — CID 6638347

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 6638347) has the molecular formula C28H30N2O9 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 6638347
• Molecular Formula: C28H30N2O9
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.20
• IUPAC Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]2[C@H]3c2cccc(O)c2)C1=O
• InChI: InChI=1S/C28H30N2O9/c31-15-5-1-4-14(12-15)22-16-8-9-17-23(27(38)29(25(17)36)10-2-6-20(32)33)18(16)13-19-24(22)28(39)30(26(19)37)11-3-7-21(34)35/h1,4-5,8,12,17-19,22-24,31H,2-3,6-7,9-11,13H2,(H,32,33)(H,34,35)/t17-,18+,19+,22-,23-,24+/m0/s1
• InChIKey: JVXJTQLJMSNAMD-CSWUKUHYSA-N
• XLogP: 1.76
• TPSA: 169.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 6638347) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]2[C@H]3c2cccc(O)c2)C1=O.

What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is JVXJTQLJMSNAMD-CSWUKUHYSA-N. The full InChI is InChI=1S/C28H30N2O9/c31-15-5-1-4-14(12-15)22-16-8-9-17-23(27(38)29(25(17)36)10-2-6-20(32)33)18(16)13-19-24(22)28(39)30(26(19)37)11-3-7-21(34)35/h1,4-5,8,12,17-19,22-24,31H,2-3,6-7,9-11,13H2,(H,32,33)(H,34,35)/t17-,18+,19+,22-,23-,24+/m0/s1.

What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 538.55 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6638347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).