[(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

C32H36ClNO11 — CID 86729347

About [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate

[(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (PubChem CID 86729347) has the molecular formula C32H36ClNO11 and a molecular weight of 646.09 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
• PubChem CID: 86729347
• Molecular Formula: C32H36ClNO11
• Molecular Weight: 646.09 g/mol
• Exact Mass: 645.20
• IUPAC Name: [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
• SMILES: CCON=C(C)c1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C32H36ClNO11/c1-7-41-34-18(2)24-10-8-23(9-11-24)14-25-15-26(12-13-27(25)33)32-30(44-22(6)38)28(42-20(4)36)29(43-21(5)37)31(45-32,17-40-32)16-39-19(3)35/h8-13,15,28-30H,7,14,16-17H2,1-6H3/t28-,29-,30+,31-,32-/m0/s1
• InChIKey: KIZDCIMICHBGLR-LUKCZKMGSA-N
• XLogP: 4.00
• TPSA: 145.25 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.09
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The IUPAC name of [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate (CID 86729347) is [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate.

What is the SMILES notation for [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The canonical SMILES for [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is CCON=C(C)c1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1.

What is the InChIKey of [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

The InChIKey is KIZDCIMICHBGLR-LUKCZKMGSA-N. The full InChI is InChI=1S/C32H36ClNO11/c1-7-41-34-18(2)24-10-8-23(9-11-24)14-25-15-26(12-13-27(25)33)32-30(44-22(6)38)28(42-20(4)36)29(43-21(5)37)31(45-32,17-40-32)16-39-19(3)35/h8-13,15,28-30H,7,14,16-17H2,1-6H3/t28-,29-,30+,31-,32-/m0/s1.

What are the key properties of [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate?

[(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate has a molecular weight of 646.09 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate is sourced from PubChem (CID 86729347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).