[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate

C58H66O15Si — CID 10701251

IUPAC[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-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]1OC(=O)c1ccccc1
InChIInChI=1S/C58H66O15Si/c1-38-45(68-51(59)39-25-13-8-14-26-39)47(69-52(60)40-27-15-9-16-28-40)49(70-53(61)41-29-17-10-18-30-41)55(66-38)71-50-48-46(72-57(63-6)35-23-24-36-58(57,64-7)73-48)44(67-54(50)62-5)37-65-74(56(2,3)4,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,38,44-50,54-55H,23-24,35-37H2,1-7H3/t38-,44+,45-,46+,47+,48-,49+,50-,54-,55-,57-,58-/m0/s1
InChIKeyWAHMATVELNMJMQ-LIYXDWBISA-N
MW1031.24 g/mol
LogP7.78
Rot. Bonds16

About [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate (PubChem CID 10701251) has the molecular formula C58H66O15Si and a molecular weight of 1031.24 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate
PubChem CID10701251
Molecular FormulaC58H66O15Si
Molecular Weight1031.24 g/mol
Exact Mass1030.42
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-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]1OC(=O)c1ccccc1
InChIInChI=1S/C58H66O15Si/c1-38-45(68-51(59)39-25-13-8-14-26-39)47(69-52(60)40-27-15-9-16-28-40)49(70-53(61)41-29-17-10-18-30-41)55(66-38)71-50-48-46(72-57(63-6)35-23-24-36-58(57,64-7)73-48)44(67-54(50)62-5)37-65-74(56(2,3)4,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,38,44-50,54-55H,23-24,35-37H2,1-7H3/t38-,44+,45-,46+,47+,48-,49+,50-,54-,55-,57-,58-/m0/s1
InChIKeyWAHMATVELNMJMQ-LIYXDWBISA-N
XLogP7.78
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.24
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate (CID 10701251) is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-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]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate?
The InChIKey is WAHMATVELNMJMQ-LIYXDWBISA-N. The full InChI is InChI=1S/C58H66O15Si/c1-38-45(68-51(59)39-25-13-8-14-26-39)47(69-52(60)40-27-15-9-16-28-40)49(70-53(61)41-29-17-10-18-30-41)55(66-38)71-50-48-46(72-57(63-6)35-23-24-36-58(57,64-7)73-48)44(67-54(50)62-5)37-65-74(56(2,3)4,42-31-19-11-20-32-42)43-33-21-12-22-34-43/h8-22,25-34,38,44-50,54-55H,23-24,35-37H2,1-7H3/t38-,44+,45-,46+,47+,48-,49+,50-,54-,55-,57-,58-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate has a molecular weight of 1031.24 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-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-methyloxan-3-yl] benzoate is sourced from PubChem (CID 10701251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).