[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

C36H43Cl3N4O13 — CID 158443138

About [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

[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 (PubChem CID 158443138) has the molecular formula C36H43Cl3N4O13 and a molecular weight of 846.11 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 158443138
• Molecular Formula: C36H43Cl3N4O13
• Molecular Weight: 846.11 g/mol
• Exact Mass: 844.19
• IUPAC Name: [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
• SMILES: O=C=O.[H]/N=C(/OC1OC(COC(C)=O)C(OC2OC(CC)C(OCc3ccc(OC)cc3)C(OCc3ccccc3)C2OC(C)=O)C(C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C35H43Cl3N4O11.CO2/c1-6-25-29(47-17-23-12-14-24(45-5)15-13-23)30(48-16-22-10-8-7-9-11-22)31(49-21(4)44)33(50-25)52-28-19(2)27(41-42-40)32(53-34(39)35(36,37)38)51-26(28)18-46-20(3)43;2-1-3/h7-15,19,25-33,39H,6,16-18H2,1-5H3;/b39-34+
• InChIKey: HDBHSEOPPPMQQO-PXNWFBGISA-N
• XLogP: 6.00
• TPSA: 223.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.11
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is O=C=O.[H]/N=C(/OC1OC(COC(C)=O)C(OC2OC(CC)C(OCc3ccc(OC)cc3)C(OCc3ccccc3)C2OC(C)=O)C(C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.

What is the InChIKey of [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?

The InChIKey is HDBHSEOPPPMQQO-PXNWFBGISA-N. The full InChI is InChI=1S/C35H43Cl3N4O11.CO2/c1-6-25-29(47-17-23-12-14-24(45-5)15-13-23)30(48-16-22-10-8-7-9-11-22)31(49-21(4)44)33(50-25)52-28-19(2)27(41-42-40)32(53-34(39)35(36,37)38)51-26(28)18-46-20(3)43;2-1-3/h7-15,19,25-33,39H,6,16-18H2,1-5H3;/b39-34+;.

What are the key properties of [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?

[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 has a molecular weight of 846.11 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 158443138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).