[(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate

C31H51F3N2O15SSi — CID 165055402

About [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate

[(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate (PubChem CID 165055402) has the molecular formula C31H51F3N2O15SSi and a molecular weight of 808.89 g/mol. Its IUPAC name is [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate
• PubChem CID: 165055402
• Molecular Formula: C31H51F3N2O15SSi
• Molecular Weight: 808.89 g/mol
• Exact Mass: 808.27
• IUPAC Name: [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate
• SMILES: CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H]2OC(C)=N[C@@H]2[C@@H](OC(C)=O)[C@H]1C.C[Si](C)(C)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C15H23NO8.C12H19NO4.C4H9F3O3SSi/c1-7-12(6-21-9(3)18)24-15(23-11(5)20)13(16-8(2)17)14(7)22-10(4)19;1-5-9-6(2)11(16-8(4)14)10-12(17-9)15-7(3)13-10;1-12(2,3)10-11(8,9)4(5,6)7/h7,12-15H,6H2,1-5H3,(H,16,17);6,9-12H,5H2,1-4H3;1-3H3/t7-,12+,13+,14-,15+;6-,9+,10+,11-,12-;/m00./s1
• InChIKey: QIGJQWKGSVIGSX-JKBGRELTSA-N
• XLogP: 3.10
• TPSA: 217.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate?

The IUPAC name of [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate (CID 165055402) is [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate.

What is the SMILES notation for [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate?

The canonical SMILES for [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate is CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](C)[C@@H]1OC(C)=O.CC[C@H]1O[C@@H]2OC(C)=N[C@@H]2[C@@H](OC(C)=O)[C@H]1C.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate?

The InChIKey is QIGJQWKGSVIGSX-JKBGRELTSA-N. The full InChI is InChI=1S/C15H23NO8.C12H19NO4.C4H9F3O3SSi/c1-7-12(6-21-9(3)18)24-15(23-11(5)20)13(16-8(2)17)14(7)22-10(4)19;1-5-9-6(2)11(16-8(4)14)10-12(17-9)15-7(3)13-10;1-12(2,3)10-11(8,9)4(5,6)7/h7,12-15H,6H2,1-5H3,(H,16,17);6,9-12H,5H2,1-4H3;1-3H3/t7-,12+,13+,14-,15+;6-,9+,10+,11-,12-;/m00./s1.

What are the key properties of [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate?

[(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 808.89 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,7S,7aR)-5-ethyl-2,6-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 165055402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).