methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate

C29H60O10Si3 — CID 66847483

About methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate

methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate (PubChem CID 66847483) has the molecular formula C29H60O10Si3 and a molecular weight of 653.05 g/mol. Its IUPAC name is methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate
• PubChem CID: 66847483
• Molecular Formula: C29H60O10Si3
• Molecular Weight: 653.05 g/mol
• Exact Mass: 652.35
• IUPAC Name: methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate
• SMILES: COC(=O)CCCCCOC[C@H]1O[C@H](OCCCCCC(=O)OC)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
• InChI: InChI=1S/C29H60O10Si3/c1-32-24(30)18-14-12-16-20-34-22-23-26(37-40(3,4)5)27(38-41(6,7)8)28(39-42(9,10)11)29(36-23)35-21-17-13-15-19-25(31)33-2/h23,26-29H,12-22H2,1-11H3/t23-,26-,27+,28+,29+/m1/s1
• InChIKey: ORILFKVMCCHVCB-BSNVCIOISA-N
• XLogP: 5.87
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate?

The IUPAC name of methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate (CID 66847483) is methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate.

What is the SMILES notation for methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate?

The canonical SMILES for methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate is COC(=O)CCCCCOC[C@H]1O[C@H](OCCCCCC(=O)OC)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.

What is the InChIKey of methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate?

The InChIKey is ORILFKVMCCHVCB-BSNVCIOISA-N. The full InChI is InChI=1S/C29H60O10Si3/c1-32-24(30)18-14-12-16-20-34-22-23-26(37-40(3,4)5)27(38-41(6,7)8)28(39-42(9,10)11)29(36-23)35-21-17-13-15-19-25(31)33-2/h23,26-29H,12-22H2,1-11H3/t23-,26-,27+,28+,29+/m1/s1.

What are the key properties of methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate?

methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate has a molecular weight of 653.05 g/mol, XLogP of 5.87, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate is sourced from PubChem (CID 66847483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).