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

C29H45FO16Si — CID 139679555

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H45FO16Si/c1-14(31)38-13-21-23(25(41-17(4)34)26(42-18(5)35)28(45-21)37-10-11-47(7,8)9)46-29-27(43-19(6)36)24(40-16(3)33)22(39-15(2)32)20(12-30)44-29/h20-29H,10-13H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKeyUTTLLOWACVISSV-IEXBOCDTSA-N
MW696.75 g/mol
LogP1.37
Rot. Bonds14

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (PubChem CID 139679555) has the molecular formula C29H45FO16Si and a molecular weight of 696.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
PubChem CID139679555
Molecular FormulaC29H45FO16Si
Molecular Weight696.75 g/mol
Exact Mass696.25
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H45FO16Si/c1-14(31)38-13-21-23(25(41-17(4)34)26(42-18(5)35)28(45-21)37-10-11-47(7,8)9)46-29-27(43-19(6)36)24(40-16(3)33)22(39-15(2)32)20(12-30)44-29/h20-29H,10-13H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKeyUTTLLOWACVISSV-IEXBOCDTSA-N
XLogP1.37
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 51.37
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,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

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beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
Alpha-D-cellobiose octaacetate
CID 111065
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, tetraacetate
CID 107429
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 11193235
Cellulose propionate
CID 3084040
Laminaribiose octaacetate
CID 3082209
1,2,3,4-Tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetylhexopyranosyl)hexopyranose
CID 219901
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 44430846
Peracetylated lactosyl fluoride
CID 13334409
Xyl2Ac3Ac4Ac(b1-6)b-Glc1Ac2Ac3Ac4Ac
CID 102147510

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate (CID 139679555) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC[Si](C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
The InChIKey is UTTLLOWACVISSV-IEXBOCDTSA-N. The full InChI is InChI=1S/C29H45FO16Si/c1-14(31)38-13-21-23(25(41-17(4)34)26(42-18(5)35)28(45-21)37-10-11-47(7,8)9)46-29-27(43-19(6)36)24(40-16(3)33)22(39-15(2)32)20(12-30)44-29/h20-29H,10-13H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate has a molecular weight of 696.75 g/mol, XLogP of 1.37, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 139679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).