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

C28H50O10Si — CID 91408137

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate (PubChem CID 91408137) has the molecular formula C28H50O10Si and a molecular weight of 574.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 91408137
• Molecular Formula: C28H50O10Si
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCC[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/C28H50O10Si/c1-8-9-10-11-12-13-14-15-16-17-18-39(6,7)38-28-27(36-23(5)32)26(35-22(4)31)25(34-21(3)30)24(37-28)19-33-20(2)29/h24-28H,8-19H2,1-7H3/t24-,25-,26+,27-,28+/m1/s1
• InChIKey: XRVAMYQHMGYICN-DFLSAPQXSA-N
• XLogP: 5.21
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	5.21
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-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate (CID 91408137) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCC[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-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate?

The InChIKey is XRVAMYQHMGYICN-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H50O10Si/c1-8-9-10-11-12-13-14-15-16-17-18-39(6,7)38-28-27(36-23(5)32)26(35-22(4)31)25(34-21(3)30)24(37-28)19-33-20(2)29/h24-28H,8-19H2,1-7H3/t24-,25-,26+,27-,28+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 574.78 g/mol, XLogP of 5.21, 18 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-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91408137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).