bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate

C36H66Br2N12O17 — CID 160971093

IUPACbis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](OCCN=[N+]=[N-])C(C)[C@@H](C)[C@@H]1C.COC(=O)C1O[C@H](Br)C(C)[C@@H](C)[C@@H]1C.OCCBr.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H21N3O4.C10H17BrO3.C8H13N3O7.C2H5BrO.2C2H5N3O/c1-7-8(2)10(11(16)17-4)19-12(9(7)3)18-6-5-14-15-13;1-5-6(2)8(10(12)13-4)14-9(11)7(5)3;9-11-10-1-2-17-8-5(14)3(12)4(13)6(18-8)7(15)16;3-1-2-4;2*3-5-4-1-2-6/h7-10,12H,5-6H2,1-4H3;5-9H,1-4H3;3-6,8,12-14H,1-2H2,(H,15,16);4H,1-2H2;2*6H,1-2H2/t7-,8-,9?,10?,12+;5-,6-,7?,8?,9-;3-,4-,5?,6?,8+;;;/m000.../s1
InChIKeySYGLLJVKOOCWGJ-SRWVTWFYSA-N
MW1098.80 g/mol
LogP3.46
Rot. Bonds16

About bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate

bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 160971093) has the molecular formula C36H66Br2N12O17 and a molecular weight of 1098.80 g/mol. Its IUPAC name is bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namebis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate
PubChem CID160971093
Molecular FormulaC36H66Br2N12O17
Molecular Weight1098.80 g/mol
Exact Mass1096.30
IUPAC Namebis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](OCCN=[N+]=[N-])C(C)[C@@H](C)[C@@H]1C.COC(=O)C1O[C@H](Br)C(C)[C@@H](C)[C@@H]1C.OCCBr.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C12H21N3O4.C10H17BrO3.C8H13N3O7.C2H5BrO.2C2H5N3O/c1-7-8(2)10(11(16)17-4)19-12(9(7)3)18-6-5-14-15-13;1-5-6(2)8(10(12)13-4)14-9(11)7(5)3;9-11-10-1-2-17-8-5(14)3(12)4(13)6(18-8)7(15)16;3-1-2-4;2*3-5-4-1-2-6/h7-10,12H,5-6H2,1-4H3;5-9H,1-4H3;3-6,8,12-14H,1-2H2,(H,15,16);4H,1-2H2;2*6H,1-2H2/t7-,8-,9?,10?,12+;5-,6-,7?,8?,9-;3-,4-,5?,6?,8+;;;/m000.../s1
InChIKeySYGLLJVKOOCWGJ-SRWVTWFYSA-N
XLogP3.46
TPSA452.47 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.80
LogP ≤ 53.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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'}

Analyze bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 177044424
6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163289943
(3R,4S,5R,6R)-2-(2-azidoethoxy)-6-methyloxane-3,4,5-triol
CID 102073343
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-(3-azidopropoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 16745183
N-[(2R,3R,4R,5R,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;(2R,3R,4S,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166771598
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
(3S,4R,5S,6S)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
CID 166045599
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 159459088

Frequently Asked Questions

What is the IUPAC name of bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate (CID 160971093) is bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate is COC(=O)C1O[C@@H](OCCN=[N+]=[N-])C(C)[C@@H](C)[C@@H]1C.COC(=O)C1O[C@H](Br)C(C)[C@@H](C)[C@@H]1C.OCCBr.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO.[N-]=[N+]=NCCO[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is SYGLLJVKOOCWGJ-SRWVTWFYSA-N. The full InChI is InChI=1S/C12H21N3O4.C10H17BrO3.C8H13N3O7.C2H5BrO.2C2H5N3O/c1-7-8(2)10(11(16)17-4)19-12(9(7)3)18-6-5-14-15-13;1-5-6(2)8(10(12)13-4)14-9(11)7(5)3;9-11-10-1-2-17-8-5(14)3(12)4(13)6(18-8)7(15)16;3-1-2-4;2*3-5-4-1-2-6/h7-10,12H,5-6H2,1-4H3;5-9H,1-4H3;3-6,8,12-14H,1-2H2,(H,15,16);4H,1-2H2;2*6H,1-2H2/t7-,8-,9?,10?,12+;5-,6-,7?,8?,9-;3-,4-,5?,6?,8+;;;/m000.../s1.
What are the key properties of bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate?
bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 1098.80 g/mol, XLogP of 3.46, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-azidoethanol);(3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid;2-bromoethanol;methyl (3S,4S,6R)-6-(2-azidoethoxy)-3,4,5-trimethyloxane-2-carboxylate;methyl (3S,4S,6R)-6-bromo-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 160971093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).