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

C44H57FO13Si — CID 139679557

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C44H57FO13Si/c1-29(46)53-37-35(24-45)56-44(42(55-31(3)48)40(37)54-30(2)47)58-38-36(28-49-25-32-16-10-7-11-17-32)57-43(50-22-23-59(4,5)6)41(52-27-34-20-14-9-15-21-34)39(38)51-26-33-18-12-8-13-19-33/h7-21,35-44H,22-28H2,1-6H3/t35-,36-,37+,38-,39+,40+,41-,42-,43-,44+/m1/s1
InChIKeyIHPCJDDRPGVHCY-JRLFXYIVSA-N
MW841.01 g/mol
LogP6.33
Rot. Bonds20

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

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate (PubChem CID 139679557) has the molecular formula C44H57FO13Si and a molecular weight of 841.01 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate
PubChem CID139679557
Molecular FormulaC44H57FO13Si
Molecular Weight841.01 g/mol
Exact Mass840.36
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C44H57FO13Si/c1-29(46)53-37-35(24-45)56-44(42(55-31(3)48)40(37)54-30(2)47)58-38-36(28-49-25-32-16-10-7-11-17-32)57-43(50-22-23-59(4,5)6)41(52-27-34-20-14-9-15-21-34)39(38)51-26-33-18-12-8-13-19-33/h7-21,35-44H,22-28H2,1-6H3/t35-,36-,37+,38-,39+,40+,41-,42-,43-,44+/m1/s1
InChIKeyIHPCJDDRPGVHCY-JRLFXYIVSA-N
XLogP6.33
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(4aS,6R,7R,8S,8aS)-2,2-dimethyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 16043278
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156017808
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 156021820
(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-yl acetate
CID 562057
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate (CID 139679557) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2COCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate?
The InChIKey is IHPCJDDRPGVHCY-JRLFXYIVSA-N. The full InChI is InChI=1S/C44H57FO13Si/c1-29(46)53-37-35(24-45)56-44(42(55-31(3)48)40(37)54-30(2)47)58-38-36(28-49-25-32-16-10-7-11-17-32)57-43(50-22-23-59(4,5)6)41(52-27-34-20-14-9-15-21-34)39(38)51-26-33-18-12-8-13-19-33/h7-21,35-44H,22-28H2,1-6H3/t35-,36-,37+,38-,39+,40+,41-,42-,43-,44+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate has a molecular weight of 841.01 g/mol, XLogP of 6.33, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(fluoromethyl)oxan-3-yl] acetate is sourced from PubChem (CID 139679557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).