[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C58H70O13Si — CID 10534010

IUPAC[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-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](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H70O13Si/c1-40-47(68-53(59)43-29-17-10-18-30-43)49(63-37-41-25-13-8-14-26-41)51(64-38-42-27-15-9-16-28-42)55(66-40)69-52-50-48(70-57(61-6)35-23-24-36-58(57,62-7)71-50)46(67-54(52)60-5)39-65-72(56(2,3)4,44-31-19-11-20-32-44)45-33-21-12-22-34-45/h8-22,25-34,40,46-52,54-55H,23-24,35-39H2,1-7H3/t40-,46+,47-,48+,49+,50-,51+,52-,54-,55-,57-,58-/m0/s1
InChIKeyAOGXFMQBASGXCP-DFMVGRFZSA-N
MW1003.27 g/mol
LogP8.50
Rot. Bonds18

About [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 10534010) has the molecular formula C58H70O13Si and a molecular weight of 1003.27 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID10534010
Molecular FormulaC58H70O13Si
Molecular Weight1003.27 g/mol
Exact Mass1002.46
IUPAC Name[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-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](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C58H70O13Si/c1-40-47(68-53(59)43-29-17-10-18-30-43)49(63-37-41-25-13-8-14-26-41)51(64-38-42-27-15-9-16-28-42)55(66-40)69-52-50-48(70-57(61-6)35-23-24-36-58(57,62-7)71-50)46(67-54(52)60-5)39-65-72(56(2,3)4,44-31-19-11-20-32-44)45-33-21-12-22-34-45/h8-22,25-34,40,46-52,54-55H,23-24,35-39H2,1-7H3/t40-,46+,47-,48+,49+,50-,51+,52-,54-,55-,57-,58-/m0/s1
InChIKeyAOGXFMQBASGXCP-DFMVGRFZSA-N
XLogP8.50
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.27
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 10534010) is [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-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](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is AOGXFMQBASGXCP-DFMVGRFZSA-N. The full InChI is InChI=1S/C58H70O13Si/c1-40-47(68-53(59)43-29-17-10-18-30-43)49(63-37-41-25-13-8-14-26-41)51(64-38-42-27-15-9-16-28-42)55(66-40)69-52-50-48(70-57(61-6)35-23-24-36-58(57,62-7)71-50)46(67-54(52)60-5)39-65-72(56(2,3)4,44-31-19-11-20-32-44)45-33-21-12-22-34-45/h8-22,25-34,40,46-52,54-55H,23-24,35-39H2,1-7H3/t40-,46+,47-,48+,49+,50-,51+,52-,54-,55-,57-,58-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 1003.27 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-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-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 10534010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).