[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate

C43H67ClN6O15 — CID 121285242

IUPAC[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate
SMILESCCCCOC1C(N=[N+]=[N-])COC(CO)C1OC1OC(COC(=O)CCl)C(OC2OC(CO)C(OCCCC)C(OCCCC)C2N=[N+]=[N-])C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C43H67ClN6O15/c1-5-9-18-55-34-28(47-49-45)25-59-29(23-51)36(34)65-43-40(63-41(54)27-16-14-13-15-17-27)39(58-21-12-8-4)37(31(62-43)26-60-32(53)22-44)64-42-33(48-50-46)38(57-20-11-7-3)35(30(24-52)61-42)56-19-10-6-2/h13-17,28-31,33-40,42-43,51-52H,5-12,18-26H2,1-4H3
InChIKeyYNWIVTSJTARFTJ-UHFFFAOYSA-N
MW943.49 g/mol
LogP5.70
Rot. Bonds29

About [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate

[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate (PubChem CID 121285242) has the molecular formula C43H67ClN6O15 and a molecular weight of 943.49 g/mol. Its IUPAC name is [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate
PubChem CID121285242
Molecular FormulaC43H67ClN6O15
Molecular Weight943.49 g/mol
Exact Mass942.44
IUPAC Name[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate
SMILESCCCCOC1C(N=[N+]=[N-])COC(CO)C1OC1OC(COC(=O)CCl)C(OC2OC(CO)C(OCCCC)C(OCCCC)C2N=[N+]=[N-])C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C43H67ClN6O15/c1-5-9-18-55-34-28(47-49-45)25-59-29(23-51)36(34)65-43-40(63-41(54)27-16-14-13-15-17-27)39(58-21-12-8-4)37(31(62-43)26-60-32(53)22-44)64-42-33(48-50-46)38(57-20-11-7-3)35(30(24-52)61-42)56-19-10-6-2/h13-17,28-31,33-40,42-43,51-52H,5-12,18-26H2,1-4H3
InChIKeyYNWIVTSJTARFTJ-UHFFFAOYSA-N
XLogP5.70
TPSA273.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
CID 121449243
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 66557062
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 102025992
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(1R)-3-azido-2-[(5R)-3,4,5-tributoxy-6-methyloxan-2-yl]oxycyclohexyl] benzoate
CID 71023516
[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
CID 158034291

Frequently Asked Questions

What is the IUPAC name of [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate (CID 121285242) is [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate is CCCCOC1C(N=[N+]=[N-])COC(CO)C1OC1OC(COC(=O)CCl)C(OC2OC(CO)C(OCCCC)C(OCCCC)C2N=[N+]=[N-])C(OCCCC)C1OC(=O)c1ccccc1.
What is the InChIKey of [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate?
The InChIKey is YNWIVTSJTARFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67ClN6O15/c1-5-9-18-55-34-28(47-49-45)25-59-29(23-51)36(34)65-43-40(63-41(54)27-16-14-13-15-17-27)39(58-21-12-8-4)37(31(62-43)26-60-32(53)22-44)64-42-33(48-50-46)38(57-20-11-7-3)35(30(24-52)61-42)56-19-10-6-2/h13-17,28-31,33-40,42-43,51-52H,5-12,18-26H2,1-4H3.
What are the key properties of [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate?
[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate has a molecular weight of 943.49 g/mol, XLogP of 5.70, 29 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 121285242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).