[(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

C49H60O12Si — CID 14541688

IUPAC[(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
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[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]1OC(=O)c1ccccc1
InChIInChI=1S/C49H60O12Si/c1-7-28-53-48-45(60-47(51)39-26-18-11-19-27-39)43(41(35(3)57-48)55-32-37-22-14-9-15-23-37)61-49-44(59-46(50)38-24-16-10-17-25-38)42(56-33-52-29-30-62(4,5)6)40(34(2)58-49)54-31-36-20-12-8-13-21-36/h7-27,34-35,40-45,48-49H,1,28-33H2,2-6H3/t34-,35-,40-,41-,42+,43+,44+,45+,48+,49-/m0/s1
InChIKeyXLRJMDRICRPFFT-HHXNBELESA-N
MW869.09 g/mol
LogP8.38
Rot. Bonds21

About [(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

[(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 (PubChem CID 14541688) has the molecular formula C49H60O12Si and a molecular weight of 869.09 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14541688
Molecular FormulaC49H60O12Si
Molecular Weight869.09 g/mol
Exact Mass868.39
IUPAC Name[(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
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[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]1OC(=O)c1ccccc1
InChIInChI=1S/C49H60O12Si/c1-7-28-53-48-45(60-47(51)39-26-18-11-19-27-39)43(41(35(3)57-48)55-32-37-22-14-9-15-23-37)61-49-44(59-46(50)38-24-16-10-17-25-38)42(56-33-52-29-30-62(4,5)6)40(34(2)58-49)54-31-36-20-12-8-13-21-36/h7-27,34-35,40-45,48-49H,1,28-33H2,2-6H3/t34-,35-,40-,41-,42+,43+,44+,45+,48+,49-/m0/s1
InChIKeyXLRJMDRICRPFFT-HHXNBELESA-N
XLogP8.38
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.09
LogP ≤ 58.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
[(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
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
trisodium;[(2S,3R,4S,5S,6S)-4-benzoyloxy-2-methyl-6-[(2S,3R,4S,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxy-3-sulfonatooxyoxan-4-yl]oxy-5-phenylmethoxyoxan-3-yl] sulfate
CID 101241666
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
[(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
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(methoxycarbonyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyl-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102502438
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[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]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is XLRJMDRICRPFFT-HHXNBELESA-N. The full InChI is InChI=1S/C49H60O12Si/c1-7-28-53-48-45(60-47(51)39-26-18-11-19-27-39)43(41(35(3)57-48)55-32-37-22-14-9-15-23-37)61-49-44(59-46(50)38-24-16-10-17-25-38)42(56-33-52-29-30-62(4,5)6)40(34(2)58-49)54-31-36-20-12-8-13-21-36/h7-27,34-35,40-45,48-49H,1,28-33H2,2-6H3/t34-,35-,40-,41-,42+,43+,44+,45+,48+,49-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 869.09 g/mol, XLogP of 8.38, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14541688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).