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

C28H60O7Si3 — CID 22294601

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

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate (PubChem CID 22294601) has the molecular formula C28H60O7Si3 and a molecular weight of 593.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate
• PubChem CID: 22294601
• Molecular Formula: C28H60O7Si3
• Molecular Weight: 593.04 g/mol
• Exact Mass: 592.36
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate
• SMILES: CCCCCCCCCCCC(=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/C28H60O7Si3/c1-12-13-14-15-16-17-18-19-20-21-24(29)31-22-23-25(33-36(3,4)5)26(34-37(6,7)8)27(28(30-2)32-23)35-38(9,10)11/h23,25-28H,12-22H2,1-11H3/t23-,25-,26+,27-,28+/m1/s1
• InChIKey: QFEBBPGJKWUNQN-IPTPSVHJSA-N
• XLogP: 7.48
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.04
LogP ≤ 5	7.48
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 dodecanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate (CID 22294601) is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=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 dodecanoate?

The InChIKey is QFEBBPGJKWUNQN-IPTPSVHJSA-N. The full InChI is InChI=1S/C28H60O7Si3/c1-12-13-14-15-16-17-18-19-20-21-24(29)31-22-23-25(33-36(3,4)5)26(34-37(6,7)8)27(28(30-2)32-23)35-38(9,10)11/h23,25-28H,12-22H2,1-11H3/t23-,25-,26+,27-,28+/m1/s1.

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

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl dodecanoate has a molecular weight of 593.04 g/mol, XLogP of 7.48, 19 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 dodecanoate is sourced from PubChem (CID 22294601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).