[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate

C34H62O10Si — CID 46175324

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate (PubChem CID 46175324) has the molecular formula C34H62O10Si and a molecular weight of 658.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 46175324
• Molecular Formula: C34H62O10Si
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.41
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCCC[Si](C)(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H62O10Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(6,7)44-34-33(42-29(5)38)32(41-28(4)37)31(40-27(3)36)30(43-34)25-39-26(2)35/h30-34H,8-25H2,1-7H3/t30-,31-,32+,33-,34+/m1/s1
• InChIKey: CJIDXJXACANDSK-RUOAZZEASA-N
• XLogP: 7.55
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate (CID 46175324) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCCC[Si](C)(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CJIDXJXACANDSK-RUOAZZEASA-N. The full InChI is InChI=1S/C34H62O10Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(6,7)44-34-33(42-29(5)38)32(41-28(4)37)31(40-27(3)36)30(43-34)25-39-26(2)35/h30-34H,8-25H2,1-7H3/t30-,31-,32+,33-,34+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 658.95 g/mol, XLogP of 7.55, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dimethyl(octadecyl)silyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46175324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).