3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C31H22F3NO8 — CID 6665280

About 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 6665280) has the molecular formula C31H22F3NO8 and a molecular weight of 593.51 g/mol. Its IUPAC name is 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6665280
• Molecular Formula: C31H22F3NO8
• Molecular Weight: 593.51 g/mol
• Exact Mass: 593.13
• IUPAC Name: 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C31H22F3NO8/c1-13-9-23(37)21-12-19-17(24(26(21)27(13)38)20-11-16(5-8-22(20)36)43-31(32,33)34)6-7-18-25(19)29(40)35(28(18)39)15-4-2-3-14(10-15)30(41)42/h2-6,8-11,18-19,24-25,36H,7,12H2,1H3,(H,41,42)/t18-,19+,24+,25-/m0/s1
• InChIKey: GEJXWMOMZAOCCK-MKTUGGFXSA-N
• XLogP: 4.62
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 6665280) is 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is GEJXWMOMZAOCCK-MKTUGGFXSA-N. The full InChI is InChI=1S/C31H22F3NO8/c1-13-9-23(37)21-12-19-17(24(26(21)27(13)38)20-11-16(5-8-22(20)36)43-31(32,33)34)6-7-18-25(19)29(40)35(28(18)39)15-4-2-3-14(10-15)30(41)42/h2-6,8-11,18-19,24-25,36H,7,12H2,1H3,(H,41,42)/t18-,19+,24+,25-/m0/s1.

What are the key properties of 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 593.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 6665280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).