[(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol

C31H58N4O8S2 — CID 161045394

About [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol

[(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol (PubChem CID 161045394) has the molecular formula C31H58N4O8S2 and a molecular weight of 678.96 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol
• PubChem CID: 161045394
• Molecular Formula: C31H58N4O8S2
• Molecular Weight: 678.96 g/mol
• Exact Mass: 678.37
• IUPAC Name: [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol
• SMILES: C.C.CC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1C.CO.OC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26N2O3S.C12H20N2O4S.CH4O.2CH4/c1-4-12-9(2)14(20-10(3)19)13-15(21-12)22-16(18-13)17-8-7-11-5-6-11;15-5-7-9(16)10(17)8-11(18-7)19-12(14-8)13-4-3-6-1-2-6;1-2;;/h9,11-15H,4-8H2,1-3H3,(H,17,18);6-11,15-17H,1-5H2,(H,13,14);2H,1H3;2*1H4/t9-,12-,13-,14+,15-;7-,8-,9-,10-,11-;;;/m11.../s1
• InChIKey: UBKYOQAHXZKXJM-IVCDIOEDSA-N
• XLogP: 2.72
• TPSA: 174.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.96
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol?

The IUPAC name of [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol (CID 161045394) is [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol.

What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol?

The canonical SMILES for [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol is C.C.CC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](OC(C)=O)[C@@H]1C.CO.OC[C@H]1O[C@@H]2S/C(=N\CCC3CC3)N[C@@H]2[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol?

The InChIKey is UBKYOQAHXZKXJM-IVCDIOEDSA-N. The full InChI is InChI=1S/C16H26N2O3S.C12H20N2O4S.CH4O.2CH4/c1-4-12-9(2)14(20-10(3)19)13-15(21-12)22-16(18-13)17-8-7-11-5-6-11;15-5-7-9(16)10(17)8-11(18-7)19-12(14-8)13-4-3-6-1-2-6;1-2;;/h9,11-15H,4-8H2,1-3H3,(H,17,18);6-11,15-17H,1-5H2,(H,13,14);2H,1H3;2*1H4/t9-,12-,13-,14+,15-;7-,8-,9-,10-,11-;;;/m11.../s1.

What are the key properties of [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol?

[(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol has a molecular weight of 678.96 g/mol, XLogP of 2.72, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7S,7aR)-2-(2-cyclopropylethylimino)-5-ethyl-6-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-yl] acetate;(3aR,5R,6S,7R,7aR)-2-(2-cyclopropylethylimino)-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;methane;methanol is sourced from PubChem (CID 161045394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).