3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol

C35H72O19 — CID 170087283

About 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol

3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol (PubChem CID 170087283) has the molecular formula C35H72O19 and a molecular weight of 796.94 g/mol. Its IUPAC name is 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol.

Molecular Properties

• Compound Name: 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol
• PubChem CID: 170087283
• Molecular Formula: C35H72O19
• Molecular Weight: 796.94 g/mol
• Exact Mass: 796.47
• IUPAC Name: 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol
• SMILES: COCC(O)COCC(COCC(C)OCC(COCC(COCCCO)OCC(O)CO)OCC(COCC(C)O)OCCCO)OCC(CO)OC
• InChI: InChI=1S/C35H72O19/c1-27(40)13-46-22-34(50-10-6-8-37)26-54-35(23-49-21-32(18-45-9-5-7-36)52-17-29(41)11-38)25-51-28(2)14-47-19-33(53-24-31(12-39)44-4)20-48-16-30(42)15-43-3/h27-42H,5-26H2,1-4H3
• InChIKey: WTXRSUXHJXWUBP-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 252.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol?

The IUPAC name of 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol (CID 170087283) is 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol.

What is the SMILES notation for 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol?

The canonical SMILES for 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol is COCC(O)COCC(COCC(C)OCC(COCC(COCCCO)OCC(O)CO)OCC(COCC(C)O)OCCCO)OCC(CO)OC.

What is the InChIKey of 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol?

The InChIKey is WTXRSUXHJXWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O19/c1-27(40)13-46-22-34(50-10-6-8-37)26-54-35(23-49-21-32(18-45-9-5-7-36)52-17-29(41)11-38)25-51-28(2)14-47-19-33(53-24-31(12-39)44-4)20-48-16-30(42)15-43-3/h27-42H,5-26H2,1-4H3.

What are the key properties of 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol?

3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol has a molecular weight of 796.94 g/mol, XLogP of -2.47, 42 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[1-[3-(2-hydroxy-3-methoxypropoxy)-2-(3-hydroxy-2-methoxypropoxy)propoxy]propan-2-yloxy]-2-[3-(2-hydroxypropoxy)-2-(3-hydroxypropoxy)propoxy]propoxy]-3-(3-hydroxypropoxy)propan-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 170087283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).