[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C46H56O12Si — CID 14541692

IUPAC[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H56O12Si/c1-31-38(52-29-34-20-12-7-13-21-34)40(41(45(49)54-31)56-43(47)35-22-14-8-15-23-35)58-46-42(57-44(48)36-24-16-9-17-25-36)39(53-30-50-26-27-59(3,4)5)37(32(2)55-46)51-28-33-18-10-6-11-19-33/h6-25,31-32,37-42,45-46,49H,26-30H2,1-5H3/t31-,32-,37-,38-,39+,40+,41+,42+,45+,46-/m0/s1
InChIKeyKIRFDFHVIJVWTP-UGLCAHBZSA-N
MW829.03 g/mol
LogP7.17
Rot. Bonds18

About [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 14541692) has the molecular formula C46H56O12Si and a molecular weight of 829.03 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID14541692
Molecular FormulaC46H56O12Si
Molecular Weight829.03 g/mol
Exact Mass828.35
IUPAC Name[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H56O12Si/c1-31-38(52-29-34-20-12-7-13-21-34)40(41(45(49)54-31)56-43(47)35-22-14-8-15-23-35)58-46-42(57-44(48)36-24-16-9-17-25-36)39(53-30-50-26-27-59(3,4)5)37(32(2)55-46)51-28-33-18-10-6-11-19-33/h6-25,31-32,37-42,45-46,49H,26-30H2,1-5H3/t31-,32-,37-,38-,39+,40+,41+,42+,45+,46-/m0/s1
InChIKeyKIRFDFHVIJVWTP-UGLCAHBZSA-N
XLogP7.17
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.03
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6R)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541688
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 14541692) is [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is C[C@@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCOCC[Si](C)(C)C)[C@H]2OC(=O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is KIRFDFHVIJVWTP-UGLCAHBZSA-N. The full InChI is InChI=1S/C46H56O12Si/c1-31-38(52-29-34-20-12-7-13-21-34)40(41(45(49)54-31)56-43(47)35-22-14-8-15-23-35)58-46-42(57-44(48)36-24-16-9-17-25-36)39(53-30-50-26-27-59(3,4)5)37(32(2)55-46)51-28-33-18-10-6-11-19-33/h6-25,31-32,37-42,45-46,49H,26-30H2,1-5H3/t31-,32-,37-,38-,39+,40+,41+,42+,45+,46-/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 829.03 g/mol, XLogP of 7.17, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3-benzoyloxy-6-methyl-5-phenylmethoxy-4-(2-trimethylsilylethoxymethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 14541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).