2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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

C31H36N3O8S+ — CID 155903390

IUPAC2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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
SMILESCOc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C31H35N3O8S/c1-16-24-27(36)34(31(2,3)29(37)38)30(39)33(28(24)43-25(16)26-32-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(35)12-18(17)14-20/h5-10,17-20,23-24,35H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?
InChIKeyZXRJRSQWXQASHG-DPIQSUBQSA-O
MW610.71 g/mol
LogP4.32
Rot. Bonds9

About 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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-1,2,3,3a,4,5,6,6a-octahydropentalen-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 155903390) has the molecular formula C31H36N3O8S+ and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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 Name2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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 CID155903390
Molecular FormulaC31H36N3O8S+
Molecular Weight610.71 g/mol
Exact Mass610.22
IUPAC Name2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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
SMILESCOc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C31H35N3O8S/c1-16-24-27(36)34(31(2,3)29(37)38)30(39)33(28(24)43-25(16)26-32-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(35)12-18(17)14-20/h5-10,17-20,23-24,35H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?
InChIKeyZXRJRSQWXQASHG-DPIQSUBQSA-O
XLogP4.32
TPSA142.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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-1,2,3,3a,4,5,6,6a-octahydropentalen-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 155903390) is 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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-1,2,3,3a,4,5,6,6a-octahydropentalen-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-1,2,3,3a,4,5,6,6a-octahydropentalen-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[C@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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 ZXRJRSQWXQASHG-DPIQSUBQSA-O. The full InChI is InChI=1S/C31H35N3O8S/c1-16-24-27(36)34(31(2,3)29(37)38)30(39)33(28(24)43-25(16)26-32-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(35)12-18(17)14-20/h5-10,17-20,23-24,35H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?.
What are the key properties of 2-[1-[2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-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-1,2,3,3a,4,5,6,6a-octahydropentalen-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 610.71 g/mol, XLogP of 4.32, 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-1,2,3,3a,4,5,6,6a-octahydropentalen-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 155903390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).