[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one

C64H105BrN10O27 — CID 167608408

About [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one

[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one (PubChem CID 167608408) has the molecular formula C64H105BrN10O27 and a molecular weight of 1526.49 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
• PubChem CID: 167608408
• Molecular Formula: C64H105BrN10O27
• Molecular Weight: 1526.49 g/mol
• Exact Mass: 1524.63
• IUPAC Name: [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
• SMILES: CC[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CC[C@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](C)[C@H]1C.O=C1CCN1C(=O)c1ccc(-c2cn(CCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.[N-]=[N+]=NCCOCCOCCOC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H32N4O10.C17H31N3O6.C12H23N3O8.C11H19BrO3/c29-14-18-20(31)21(32)22(33)24(38-18)37-12-11-36-10-9-35-8-7-27-13-17(25-26-27)15-1-3-16(4-2-15)23(34)28-6-5-19(28)30;1-5-15-12(2)13(3)16(25-14(4)21)17(26-15)24-11-10-23-9-8-22-7-6-19-20-18;13-15-14-1-2-20-3-4-21-5-6-22-12-11(19)10(18)9(17)8(7-16)23-12;1-5-9-6(2)7(3)10(11(12)15-9)14-8(4)13/h1-4,13,18,20-22,24,29,31-33H,5-12,14H2;12-13,15-17H,5-11H2,1-4H3;8-12,16-19H,1-7H2;6-7,9-11H,5H2,1-4H3/t18-,20+,21+,22-,24?;12-,13+,15-,16-,17?;8-,9+,10+,11-,12?;6-,7+,9-,10-,11?/m1111/s1
• InChIKey: KRWMILINHMCJLS-YRWPAEEASA-N
• XLogP: 1.72
• TPSA: 500.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one?

The IUPAC name of [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one (CID 167608408) is [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one.

What is the SMILES notation for [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one?

The canonical SMILES for [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one is CC[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CC[C@H]1OC(OCCOCCOCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](C)[C@H]1C.O=C1CCN1C(=O)c1ccc(-c2cn(CCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.[N-]=[N+]=NCCOCCOCCOC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one?

The InChIKey is KRWMILINHMCJLS-YRWPAEEASA-N. The full InChI is InChI=1S/C24H32N4O10.C17H31N3O6.C12H23N3O8.C11H19BrO3/c29-14-18-20(31)21(32)22(33)24(38-18)37-12-11-36-10-9-35-8-7-27-13-17(25-26-27)15-1-3-16(4-2-15)23(34)28-6-5-19(28)30;1-5-15-12(2)13(3)16(25-14(4)21)17(26-15)24-11-10-23-9-8-22-7-6-19-20-18;13-15-14-1-2-20-3-4-21-5-6-22-12-11(19)10(18)9(17)8(7-16)23-12;1-5-9-6(2)7(3)10(11(12)15-9)14-8(4)13/h1-4,13,18,20-22,24,29,31-33H,5-12,14H2;12-13,15-17H,5-11H2,1-4H3;8-12,16-19H,1-7H2;6-7,9-11H,5H2,1-4H3/t18-,20+,21+,22-,24?;12-,13+,15-,16-,17?;8-,9+,10+,11-,12?;6-,7+,9-,10-,11?/m1111/s1.

What are the key properties of [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one?

[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one has a molecular weight of 1526.49 g/mol, XLogP of 1.72, 38 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one is sourced from PubChem (CID 167608408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).