2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

C32H35F3N3O8S+ — CID 155903396

About 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (PubChem CID 155903396) has the molecular formula C32H35F3N3O8S+ and a molecular weight of 678.71 g/mol. Its IUPAC name is 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
• PubChem CID: 155903396
• Molecular Formula: C32H35F3N3O8S+
• Molecular Weight: 678.71 g/mol
• Exact Mass: 678.21
• IUPAC Name: 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1C[C@@H]2CC(O)(C(F)(F)F)C[C@@H]2C1
• InChI: InChI=1S/C32H34F3N3O8S/c1-16-23-26(39)38(30(2,3)28(40)41)29(42)37(27(23)47-24(16)25-36-9-10-45-25)15-22(20-7-5-6-8-21(20)44-4)46-19-11-17-13-31(43,32(33,34)35)14-18(17)12-19/h5-10,17-19,22-23,43H,11-15H2,1-4H3/p+1/t17-,18+,19?,22?,23?,31?
• InChIKey: DCJJWFMIKQICNF-NJUZKOOQSA-O
• XLogP: 5.25
• TPSA: 142.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (CID 155903396) is 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is COc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1C[C@@H]2CC(O)(C(F)(F)F)C[C@@H]2C1.

What is the InChIKey of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The InChIKey is DCJJWFMIKQICNF-NJUZKOOQSA-O. The full InChI is InChI=1S/C32H34F3N3O8S/c1-16-23-26(39)38(30(2,3)28(40)41)29(42)37(27(23)47-24(16)25-36-9-10-45-25)15-22(20-7-5-6-8-21(20)44-4)46-19-11-17-13-31(43,32(33,34)35)14-18(17)12-19/h5-10,17-19,22-23,43H,11-15H2,1-4H3/p+1/t17-,18+,19?,22?,23?,31?.

What are the key properties of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid has a molecular weight of 678.71 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155903396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).