2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C33H41F3O7 — CID 170387303

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 170387303) has the molecular formula C33H41F3O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 170387303
• Molecular Formula: C33H41F3O7
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.28
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)CCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C33H41F3O7/c1-2-3-4-7-24(42-32(40)16-11-21-9-12-25(13-10-21)43-33(34,35)36)14-15-26-27-17-22-6-5-8-30(41-20-31(38)39)28(22)18-23(27)19-29(26)37/h5-6,8-10,12-13,23-24,26-27,29,37H,2-4,7,11,14-20H2,1H3,(H,38,39)/t23-,24-,26+,27-,29+/m0/s1
• InChIKey: FUZHRRVXHUCYOA-SIOLHWFBSA-N
• XLogP: 6.67
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 170387303) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)CCc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is FUZHRRVXHUCYOA-SIOLHWFBSA-N. The full InChI is InChI=1S/C33H41F3O7/c1-2-3-4-7-24(42-32(40)16-11-21-9-12-25(13-10-21)43-33(34,35)36)14-15-26-27-17-22-6-5-8-30(41-20-31(38)39)28(22)18-23(27)19-29(26)37/h5-6,8-10,12-13,23-24,26-27,29,37H,2-4,7,11,14-20H2,1H3,(H,38,39)/t23-,24-,26+,27-,29+/m0/s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 606.68 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 170387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).