[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C34H62O12 — CID 159104296

About [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 159104296) has the molecular formula C34H62O12 and a molecular weight of 662.86 g/mol. Its IUPAC name is [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 159104296
• Molecular Formula: C34H62O12
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.42
• IUPAC Name: [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OCCOCCOCC(C)COCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C
• InChI: InChI=1S/C34H62O12/c1-22(18-39-12-10-37-14-16-41-33-27(6)23(2)25(4)31(45-33)20-43-29(8)35)19-40-13-11-38-15-17-42-34-28(7)24(3)26(5)32(46-34)21-44-30(9)36/h22-28,31-34H,10-21H2,1-9H3
• InChIKey: KDRKICRWABZOIX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 159104296) is [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCOCCOCC(C)COCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)C(C)C(C)C1C.

What is the InChIKey of [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is KDRKICRWABZOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O12/c1-22(18-39-12-10-37-14-16-41-33-27(6)23(2)25(4)31(45-33)20-43-29(8)35)19-40-13-11-38-15-17-42-34-28(7)24(3)26(5)32(46-34)21-44-30(9)36/h22-28,31-34H,10-21H2,1-9H3.

What are the key properties of [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 662.86 g/mol, XLogP of 4.11, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159104296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).