[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C58H68O14Si — CID 10772374

IUPAC[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H68O14Si/c1-39-46(68-52(59)41-27-15-9-16-28-41)48(69-53(60)42-29-17-10-18-30-42)50(64-37-40-25-13-8-14-26-40)55(66-39)70-51-49-47(71-57(62-6)35-23-24-36-58(57,63-7)72-49)45(67-54(51)61-5)38-65-73(56(2,3)4,43-31-19-11-20-32-43)44-33-21-12-22-34-44/h8-22,25-34,39,45-51,54-55H,23-24,35-38H2,1-7H3/t39-,45+,46-,47+,48+,49-,50+,51-,54-,55-,57-,58-/m0/s1
InChIKeyRBPABXNQCZUZPY-IOQWFUSDSA-N
MW1017.25 g/mol
LogP8.14
Rot. Bonds17

About [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 10772374) has the molecular formula C58H68O14Si and a molecular weight of 1017.25 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID10772374
Molecular FormulaC58H68O14Si
Molecular Weight1017.25 g/mol
Exact Mass1016.44
IUPAC Name[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H68O14Si/c1-39-46(68-52(59)41-27-15-9-16-28-41)48(69-53(60)42-29-17-10-18-30-42)50(64-37-40-25-13-8-14-26-40)55(66-39)70-51-49-47(71-57(62-6)35-23-24-36-58(57,63-7)72-49)45(67-54(51)61-5)38-65-73(56(2,3)4,43-31-19-11-20-32-43)44-33-21-12-22-34-44/h8-22,25-34,39,45-51,54-55H,23-24,35-38H2,1-7H3/t39-,45+,46-,47+,48+,49-,50+,51-,54-,55-,57-,58-/m0/s1
InChIKeyRBPABXNQCZUZPY-IOQWFUSDSA-N
XLogP8.14
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.25
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 10772374) is [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is RBPABXNQCZUZPY-IOQWFUSDSA-N. The full InChI is InChI=1S/C58H68O14Si/c1-39-46(68-52(59)41-27-15-9-16-28-41)48(69-53(60)42-29-17-10-18-30-42)50(64-37-40-25-13-8-14-26-40)55(66-39)70-51-49-47(71-57(62-6)35-23-24-36-58(57,63-7)72-49)45(67-54(51)61-5)38-65-73(56(2,3)4,43-31-19-11-20-32-43)44-33-21-12-22-34-44/h8-22,25-34,39,45-51,54-55H,23-24,35-38H2,1-7H3/t39-,45+,46-,47+,48+,49-,50+,51-,54-,55-,57-,58-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 1017.25 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 10772374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).