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

C34H72O7Si3 — CID 91733359

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

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate (PubChem CID 91733359) has the molecular formula C34H72O7Si3 and a molecular weight of 677.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate
• PubChem CID: 91733359
• Molecular Formula: C34H72O7Si3
• Molecular Weight: 677.20 g/mol
• Exact Mass: 676.46
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](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/C34H72O7Si3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(35)37-28-29-31(39-42(3,4)5)32(40-43(6,7)8)33(34(36-2)38-29)41-44(9,10)11/h29,31-34H,12-28H2,1-11H3/t29-,31-,32+,33-,34+/m1/s1
• InChIKey: TVMWFPNVCSOGOG-WJYBGUOCSA-N
• XLogP: 9.82
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.20
LogP ≤ 5	9.82
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate (CID 91733359) is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](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 [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate?

The InChIKey is TVMWFPNVCSOGOG-WJYBGUOCSA-N. The full InChI is InChI=1S/C34H72O7Si3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(35)37-28-29-31(39-42(3,4)5)32(40-43(6,7)8)33(34(36-2)38-29)41-44(9,10)11/h29,31-34H,12-28H2,1-11H3/t29-,31-,32+,33-,34+/m1/s1.

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

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate has a molecular weight of 677.20 g/mol, XLogP of 9.82, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 91733359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).