[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C36H53Cl3N4O14 — CID 89102136

IUPAC[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OC2OC(CCOOC)C(OCc3ccc(OC)cc3)C(OCCCC)C2OC(C)=O)C(OCCCC)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C36H53Cl3N4O14/c1-7-9-16-48-30-27(42-43-41)33(57-35(40)36(37,38)39)55-26(20-50-21(3)44)29(30)56-34-32(53-22(4)45)31(49-17-10-8-2)28(25(54-34)15-18-52-47-6)51-19-23-11-13-24(46-5)14-12-23/h11-14,25-34,40H,7-10,15-20H2,1-6H3/b40-35+
InChIKeyZCUJOZVQYIPMAB-JWVZJPBISA-N
MW872.19 g/mol
LogP6.29
Rot. Bonds23

About [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 89102136) has the molecular formula C36H53Cl3N4O14 and a molecular weight of 872.19 g/mol. Its IUPAC name is [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID89102136
Molecular FormulaC36H53Cl3N4O14
Molecular Weight872.19 g/mol
Exact Mass870.26
IUPAC Name[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OC2OC(CCOOC)C(OCc3ccc(OC)cc3)C(OCCCC)C2OC(C)=O)C(OCCCC)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C36H53Cl3N4O14/c1-7-9-16-48-30-27(42-43-41)33(57-35(40)36(37,38)39)55-26(20-50-21(3)44)29(30)56-34-32(53-22(4)45)31(49-17-10-8-2)28(25(54-34)15-18-52-47-6)51-19-23-11-13-24(46-5)14-12-23/h11-14,25-34,40H,7-10,15-20H2,1-6H3/b40-35+
InChIKeyZCUJOZVQYIPMAB-JWVZJPBISA-N
XLogP6.29
TPSA217.51 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.19
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-[3-acetyloxy-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;carbon dioxide
CID 158443138
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 11017025
[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 146028881
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[5-azido-3,4-dimethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;benzyl (2R,3S,6R)-3-[(2R,5S,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-4,5-dimethoxy-6-[(3R,4R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 161032977
methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 163840108
[(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
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 59664247
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 138963209

Frequently Asked Questions

What is the IUPAC name of [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 89102136) is [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OC2OC(CCOOC)C(OCc3ccc(OC)cc3)C(OCCCC)C2OC(C)=O)C(OCCCC)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is ZCUJOZVQYIPMAB-JWVZJPBISA-N. The full InChI is InChI=1S/C36H53Cl3N4O14/c1-7-9-16-48-30-27(42-43-41)33(57-35(40)36(37,38)39)55-26(20-50-21(3)44)29(30)56-34-32(53-22(4)45)31(49-17-10-8-2)28(25(54-34)15-18-52-47-6)51-19-23-11-13-24(46-5)14-12-23/h11-14,25-34,40H,7-10,15-20H2,1-6H3/b40-35+.
What are the key properties of [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 872.19 g/mol, XLogP of 6.29, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-acetyloxy-4-butoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-methylperoxyethyl)oxan-2-yl]oxy-5-azido-4-butoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89102136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).