4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate

C94H119Br4N7O47 — CID 159768248

IUPAC4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
SMILESBrCCOCCBr.COC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN)ccc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN=[N+]=[N-])ccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCOCCBr)cc1O.[N-]=[N+]=NCCOCCOc1ccc(C=O)c(O)c1
InChIInChI=1S/C24H29N3O13.C24H33NO13.C13H17BrO9.C11H13BrO4.C11H13N3O4.C7H6O3.C4H8Br2O/c1-13(29)36-19-20(37-14(2)30)22(38-15(3)31)24(40-21(19)23(32)33-4)39-18-11-17(6-5-16(18)12-28)35-10-9-34-8-7-26-27-25;1-13(27)34-19-20(35-14(2)28)22(36-15(3)29)24(38-21(19)23(30)31-4)37-18-11-17(6-5-16(18)12-26)33-10-9-32-8-7-25;1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17;12-3-4-15-5-6-16-10-2-1-9(8-13)11(14)7-10;12-14-13-3-4-17-5-6-18-10-2-1-9(8-15)11(16)7-10;8-4-5-1-2-6(9)3-7(5)10;5-1-3-7-4-2-6/h5-6,11-12,19-22,24H,7-10H2,1-4H3;5-6,11,19-22,24,26H,7-10,12,25H2,1-4H3;8-12H,1-4H3;1-2,7-8,14H,3-6H2;1-2,7-8,16H,3-6H2;1-4,9-10H;1-4H2/t2*19-,20-,21-,22+,24+;8-,9-,10+,11-,12?;;;;/m000..../s1
InChIKeyNFTXWLWOTYBVHT-BKRGJUJQSA-N
MW2418.60 g/mol
LogP7.56
Rot. Bonds51

About 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate

4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate (PubChem CID 159768248) has the molecular formula C94H119Br4N7O47 and a molecular weight of 2418.60 g/mol. Its IUPAC name is 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate.

Molecular Properties

Compound Name4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
PubChem CID159768248
Molecular FormulaC94H119Br4N7O47
Molecular Weight2418.60 g/mol
Exact Mass2413.39
IUPAC Name4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
SMILESBrCCOCCBr.COC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN)ccc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN=[N+]=[N-])ccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCOCCBr)cc1O.[N-]=[N+]=NCCOCCOc1ccc(C=O)c(O)c1
InChIInChI=1S/C24H29N3O13.C24H33NO13.C13H17BrO9.C11H13BrO4.C11H13N3O4.C7H6O3.C4H8Br2O/c1-13(29)36-19-20(37-14(2)30)22(38-15(3)31)24(40-21(19)23(32)33-4)39-18-11-17(6-5-16(18)12-28)35-10-9-34-8-7-26-27-25;1-13(27)34-19-20(35-14(2)28)22(36-15(3)29)24(38-21(19)23(30)31-4)37-18-11-17(6-5-16(18)12-26)33-10-9-32-8-7-25;1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17;12-3-4-15-5-6-16-10-2-1-9(8-13)11(14)7-10;12-14-13-3-4-17-5-6-18-10-2-1-9(8-15)11(16)7-10;8-4-5-1-2-6(9)3-7(5)10;5-1-3-7-4-2-6/h5-6,11-12,19-22,24H,7-10H2,1-4H3;5-6,11,19-22,24,26H,7-10,12,25H2,1-4H3;8-12H,1-4H3;1-2,7-8,14H,3-6H2;1-2,7-8,16H,3-6H2;1-4,9-10H;1-4H2/t2*19-,20-,21-,22+,24+;8-,9-,10+,11-,12?;;;;/m000..../s1
InChIKeyNFTXWLWOTYBVHT-BKRGJUJQSA-N
XLogP7.56
TPSA737.79 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds51
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002418.60
LogP ≤ 57.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate?
The IUPAC name of 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate (CID 159768248) is 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate.
What is the SMILES notation for 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate?
The canonical SMILES for 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate is BrCCOCCBr.COC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN)ccc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2cc(OCCOCCN=[N+]=[N-])ccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCOCCBr)cc1O.[N-]=[N+]=NCCOCCOc1ccc(C=O)c(O)c1.
What is the InChIKey of 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate?
The InChIKey is NFTXWLWOTYBVHT-BKRGJUJQSA-N. The full InChI is InChI=1S/C24H29N3O13.C24H33NO13.C13H17BrO9.C11H13BrO4.C11H13N3O4.C7H6O3.C4H8Br2O/c1-13(29)36-19-20(37-14(2)30)22(38-15(3)31)24(40-21(19)23(32)33-4)39-18-11-17(6-5-16(18)12-28)35-10-9-34-8-7-26-27-25;1-13(27)34-19-20(35-14(2)28)22(36-15(3)29)24(38-21(19)23(30)31-4)37-18-11-17(6-5-16(18)12-26)33-10-9-32-8-7-25;1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17;12-3-4-15-5-6-16-10-2-1-9(8-13)11(14)7-10;12-14-13-3-4-17-5-6-18-10-2-1-9(8-15)11(16)7-10;8-4-5-1-2-6(9)3-7(5)10;5-1-3-7-4-2-6/h5-6,11-12,19-22,24H,7-10H2,1-4H3;5-6,11,19-22,24,26H,7-10,12,25H2,1-4H3;8-12H,1-4H3;1-2,7-8,14H,3-6H2;1-2,7-8,16H,3-6H2;1-4,9-10H;1-4H2/t2*19-,20-,21-,22+,24+;8-,9-,10+,11-,12?;;;;/m000..../s1.
What are the key properties of 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate?
4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate has a molecular weight of 2418.60 g/mol, XLogP of 7.56, 51 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-azidoethoxy)ethoxy]-2-hydroxybenzaldehyde;1-bromo-2-(2-bromoethoxy)ethane;4-[2-(2-bromoethoxy)ethoxy]-2-hydroxybenzaldehyde;2,4-dihydroxybenzaldehyde;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate is sourced from PubChem (CID 159768248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).