6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

C29H28FNO7 — CID 6664896

About 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 6664896) has the molecular formula C29H28FNO7 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6664896
• Molecular Formula: C29H28FNO7
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.18
• IUPAC Name: 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1cccc(F)c1O)C1=CC[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C29H28FNO7/c1-14-12-21(32)19-13-18-15(23(25(19)26(14)35)16-6-5-7-20(30)27(16)36)9-10-17-24(18)29(38)31(28(17)37)11-4-2-3-8-22(33)34/h5-7,9,12,17-18,23-24,36H,2-4,8,10-11,13H2,1H3,(H,33,34)/t17-,18+,23+,24-/m0/s1
• InChIKey: ZZALJADXDXURIP-QWAURFOWSA-N
• XLogP: 3.61
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 6664896) is 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cccc(F)c1O)C1=CC[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The InChIKey is ZZALJADXDXURIP-QWAURFOWSA-N. The full InChI is InChI=1S/C29H28FNO7/c1-14-12-21(32)19-13-18-15(23(25(19)26(14)35)16-6-5-7-20(30)27(16)36)9-10-17-24(18)29(38)31(28(17)37)11-4-2-3-8-22(33)34/h5-7,9,12,17-18,23-24,36H,2-4,8,10-11,13H2,1H3,(H,33,34)/t17-,18+,23+,24-/m0/s1.

What are the key properties of 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid?

6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 521.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6664896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).