[6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate

C43H45Cl2NO17 — CID 86757734

About [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate

[6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate (PubChem CID 86757734) has the molecular formula C43H45Cl2NO17 and a molecular weight of 918.73 g/mol. Its IUPAC name is [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate
• PubChem CID: 86757734
• Molecular Formula: C43H45Cl2NO17
• Molecular Weight: 918.73 g/mol
• Exact Mass: 917.21
• IUPAC Name: [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate
• SMILES: CC(=O)Nc1cc(COC2OC(COC(=O)c3ccc(Cl)cc3)C(OC3OC4COC(c5ccccc5)OC4C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1Cl
• InChI: InChI=1S/C43H45Cl2NO17/c1-21(47)46-31-17-26(11-16-30(31)45)18-54-42-38(58-24(4)50)36(56-22(2)48)35(32(60-42)19-53-40(52)27-12-14-29(44)15-13-27)63-43-39(59-25(5)51)37(57-23(3)49)34-33(61-43)20-55-41(62-34)28-9-7-6-8-10-28/h6-17,32-39,41-43H,18-20H2,1-5H3,(H,46,47)
• InChIKey: SJKQCXCBSPALFS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 215.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate?

The IUPAC name of [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate (CID 86757734) is [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate.

What is the SMILES notation for [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate?

The canonical SMILES for [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate is CC(=O)Nc1cc(COC2OC(COC(=O)c3ccc(Cl)cc3)C(OC3OC4COC(c5ccccc5)OC4C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1Cl.

What is the InChIKey of [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate?

The InChIKey is SJKQCXCBSPALFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45Cl2NO17/c1-21(47)46-31-17-26(11-16-30(31)45)18-54-42-38(58-24(4)50)36(56-22(2)48)35(32(60-42)19-53-40(52)27-12-14-29(44)15-13-27)63-43-39(59-25(5)51)37(57-23(3)49)34-33(61-43)20-55-41(62-34)28-9-7-6-8-10-28/h6-17,32-39,41-43H,18-20H2,1-5H3,(H,46,47).

What are the key properties of [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate?

[6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 918.73 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-3-[(7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]oxan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 86757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).