[6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate

C22H36N2O8 — CID 20657757

About [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate

[6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate (PubChem CID 20657757) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate.

Molecular Properties

• Compound Name: [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate
• PubChem CID: 20657757
• Molecular Formula: C22H36N2O8
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.25
• IUPAC Name: [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate
• SMILES: C/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(OC(=O)CC)CN(C)C2=O)C1O
• InChI: InChI=1S/C22H36N2O8/c1-7-9-15-17(26)18(32-22(3,4)31-15)19(29-6)20(27)23-14-11-10-13(30-16(25)8-2)12-24(5)21(14)28/h7,9,13-15,17-19,26H,8,10-12H2,1-6H3,(H,23,27)/b9-7+
• InChIKey: TXCZWMDRNYFRHO-VQHVLOKHSA-N
• XLogP: 0.52
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate?

The IUPAC name of [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate (CID 20657757) is [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate.

What is the SMILES notation for [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate?

The canonical SMILES for [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate is C/C=C/C1OC(C)(C)OC(C(OC)C(=O)NC2CCC(OC(=O)CC)CN(C)C2=O)C1O.

What is the InChIKey of [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate?

The InChIKey is TXCZWMDRNYFRHO-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-7-9-15-17(26)18(32-22(3,4)31-15)19(29-6)20(27)23-14-11-10-13(30-16(25)8-2)12-24(5)21(14)28/h7,9,13-15,17-19,26H,8,10-12H2,1-6H3,(H,23,27)/b9-7+.

What are the key properties of [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate?

[6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate has a molecular weight of 456.54 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[5-hydroxy-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-1-methyl-7-oxoazepan-3-yl] propanoate is sourced from PubChem (CID 20657757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).