[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate

C31H50O16Si — CID 70386597

IUPAC[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@H](OCC[Si](C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C31H50O16Si/c1-11-22-25(23(14-39-16(2)32)45-30(26(22)41-18(4)34)38-12-13-48(8,9)10)47-31-29(44-21(7)37)28(43-20(6)36)27(42-19(5)35)24(46-31)15-40-17(3)33/h22-31H,11-15H2,1-10H3/t22-,23-,24-,25-,26-,27+,28+,29-,30+,31+/m1/s1
InChIKeyPKZIOLZLTHLORM-YZZJSYDESA-N
MW706.81 g/mol
LogP2.06
Rot. Bonds15

About [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (PubChem CID 70386597) has the molecular formula C31H50O16Si and a molecular weight of 706.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
PubChem CID70386597
Molecular FormulaC31H50O16Si
Molecular Weight706.81 g/mol
Exact Mass706.29
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@H](OCC[Si](C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C31H50O16Si/c1-11-22-25(23(14-39-16(2)32)45-30(26(22)41-18(4)34)38-12-13-48(8,9)10)47-31-29(44-21(7)37)28(43-20(6)36)27(42-19(5)35)24(46-31)15-40-17(3)33/h22-31H,11-15H2,1-10H3/t22-,23-,24-,25-,26-,27+,28+,29-,30+,31+/m1/s1
InChIKeyPKZIOLZLTHLORM-YZZJSYDESA-N
XLogP2.06
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (CID 70386597) is [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is CC[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@H](OCC[Si](C)(C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The InChIKey is PKZIOLZLTHLORM-YZZJSYDESA-N. The full InChI is InChI=1S/C31H50O16Si/c1-11-22-25(23(14-39-16(2)32)45-30(26(22)41-18(4)34)38-12-13-48(8,9)10)47-31-29(44-21(7)37)28(43-20(6)36)27(42-19(5)35)24(46-31)15-40-17(3)33/h22-31H,11-15H2,1-10H3/t22-,23-,24-,25-,26-,27+,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate has a molecular weight of 706.81 g/mol, XLogP of 2.06, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetyloxy-4-ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 70386597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).