[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate

C63H113NO6 — CID 165379680

About [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate

[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate (PubChem CID 165379680) has the molecular formula C63H113NO6 and a molecular weight of 980.60 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
• PubChem CID: 165379680
• Molecular Formula: C63H113NO6
• Molecular Weight: 980.60 g/mol
• Exact Mass: 979.86
• IUPAC Name: [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC1[C@@H](COC(=O)CN(C)C)O[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H113NO6/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-66-61-59(58-69-60(65)57-64(4)5)70-63(68-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)62(61)67-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,59,61-63H,6-17,24-26,33-58H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t59-,61?,62+,63-/m1/s1
• InChIKey: CCVOQWLZXGYIIJ-LXVQCJGXSA-N
• XLogP: 18.04
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.60
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate?

The IUPAC name of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate (CID 165379680) is [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate is CCCCC/C=C\C/C=C\CCCCCCCCOC1[C@@H](COC(=O)CN(C)C)O[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate?

The InChIKey is CCVOQWLZXGYIIJ-LXVQCJGXSA-N. The full InChI is InChI=1S/C63H113NO6/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-66-61-59(58-69-60(65)57-64(4)5)70-63(68-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)62(61)67-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,59,61-63H,6-17,24-26,33-58H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t59-,61?,62+,63-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate?

[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 980.60 g/mol, XLogP of 18.04, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 165379680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).