N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide

C31H48Cl2N2O8 — CID 102193460

About N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide

N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide (PubChem CID 102193460) has the molecular formula C31H48Cl2N2O8 and a molecular weight of 647.64 g/mol. Its IUPAC name is N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide.

Molecular Properties

• Compound Name: N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide
• PubChem CID: 102193460
• Molecular Formula: C31H48Cl2N2O8
• Molecular Weight: 647.64 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide
• SMILES: CCCCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCCNC(=O)CCl)[C@H]1OCCNC(=O)CCl
• InChI: InChI=1S/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-12-17-40-31-29(39-19-16-35-26(37)21-33)28(38-18-15-34-25(36)20-32)27-24(42-31)22-41-30(43-27)23-13-10-9-11-14-23/h9-11,13-14,24,27-31H,2-8,12,15-22H2,1H3,(H,34,36)(H,35,37)/t24-,27-,28+,29-,30?,31-/m1/s1
• InChIKey: JICNSVMHNGILFS-VWKUSAOMSA-N
• XLogP: 4.46
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide?

The IUPAC name of N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide (CID 102193460) is N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide.

What is the SMILES notation for N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide?

The canonical SMILES for N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide is CCCCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCCNC(=O)CCl)[C@H]1OCCNC(=O)CCl.

What is the InChIKey of N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide?

The InChIKey is JICNSVMHNGILFS-VWKUSAOMSA-N. The full InChI is InChI=1S/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-12-17-40-31-29(39-19-16-35-26(37)21-33)28(38-18-15-34-25(36)20-32)27-24(42-31)22-41-30(43-27)23-13-10-9-11-14-23/h9-11,13-14,24,27-31H,2-8,12,15-22H2,1H3,(H,34,36)(H,35,37)/t24-,27-,28+,29-,30?,31-/m1/s1.

What are the key properties of N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide?

N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide has a molecular weight of 647.64 g/mol, XLogP of 4.46, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide is sourced from PubChem (CID 102193460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).