tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C36H45N3O10S2 — CID 135240035

IUPACtert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@@H]2CC(OS(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C36H45N3O10S2/c1-20-28-31(40)39(36(5,6)33(41)48-35(2,3)4)34(42)38(32(28)50-29(20)30-37-13-14-46-30)19-27(25-11-9-10-12-26(25)45-7)47-23-15-21-17-24(18-22(21)16-23)49-51(8,43)44/h9-14,21-24,27H,15-19H2,1-8H3/t21-,22+,23?,24?,27?
InChIKeyZSHVBNXQHVWNPS-XBGOKLFOSA-N
MW743.90 g/mol
LogP5.56
Rot. Bonds11

About tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 135240035) has the molecular formula C36H45N3O10S2 and a molecular weight of 743.90 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
PubChem CID135240035
Molecular FormulaC36H45N3O10S2
Molecular Weight743.90 g/mol
Exact Mass743.25
IUPAC Nametert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@@H]2CC(OS(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C36H45N3O10S2/c1-20-28-31(40)39(36(5,6)33(41)48-35(2,3)4)34(42)38(32(28)50-29(20)30-37-13-14-46-30)19-27(25-11-9-10-12-26(25)45-7)47-23-15-21-17-24(18-22(21)16-23)49-51(8,43)44/h9-14,21-24,27H,15-19H2,1-8H3/t21-,22+,23?,24?,27?
InChIKeyZSHVBNXQHVWNPS-XBGOKLFOSA-N
XLogP5.56
TPSA158.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 135240035) is tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@@H]2CC(OS(C)(=O)=O)C[C@@H]2C1.
What is the InChIKey of tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
The InChIKey is ZSHVBNXQHVWNPS-XBGOKLFOSA-N. The full InChI is InChI=1S/C36H45N3O10S2/c1-20-28-31(40)39(36(5,6)33(41)48-35(2,3)4)34(42)38(32(28)50-29(20)30-37-13-14-46-30)19-27(25-11-9-10-12-26(25)45-7)47-23-15-21-17-24(18-22(21)16-23)49-51(8,43)44/h9-14,21-24,27H,15-19H2,1-8H3/t21-,22+,23?,24?,27?.
What are the key properties of tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?
tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 743.90 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-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-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 135240035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).