[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate

C42H53NO9S2Si — CID 169246921

IUPAC[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate
SMILESC=CC(CO[Si](C)(C)C(C)(C)C)CS[C@H]1O[C@H](/C=N/[S@](=O)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H53NO9S2Si/c1-10-29(27-48-55(8,9)42(5,6)7)28-53-40-36(52-39(46)32-24-18-13-19-25-32)35(51-38(45)31-22-16-12-17-23-31)34(50-37(44)30-20-14-11-15-21-30)33(49-40)26-43-54(47)41(2,3)4/h10-26,29,33-36,40H,1,27-28H2,2-9H3/b43-26+/t29?,33-,34+,35+,36-,40-,54-/m1/s1
InChIKeyNQDSAIDAQOTNGW-GRARAWPOSA-N
MW808.10 g/mol
LogP8.48
Rot. Bonds15

About [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate (PubChem CID 169246921) has the molecular formula C42H53NO9S2Si and a molecular weight of 808.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate
PubChem CID169246921
Molecular FormulaC42H53NO9S2Si
Molecular Weight808.10 g/mol
Exact Mass807.29
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate
SMILESC=CC(CO[Si](C)(C)C(C)(C)C)CS[C@H]1O[C@H](/C=N/[S@](=O)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H53NO9S2Si/c1-10-29(27-48-55(8,9)42(5,6)7)28-53-40-36(52-39(46)32-24-18-13-19-25-32)35(51-38(45)31-22-16-12-17-23-31)34(50-37(44)30-20-14-11-15-21-30)33(49-40)26-43-54(47)41(2,3)4/h10-26,29,33-36,40H,1,27-28H2,2-9H3/b43-26+/t29?,33-,34+,35+,36-,40-,54-/m1/s1
InChIKeyNQDSAIDAQOTNGW-GRARAWPOSA-N
XLogP8.48
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.10
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate (CID 169246921) is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate is C=CC(CO[Si](C)(C)C(C)(C)C)CS[C@H]1O[C@H](/C=N/[S@](=O)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate?
The InChIKey is NQDSAIDAQOTNGW-GRARAWPOSA-N. The full InChI is InChI=1S/C42H53NO9S2Si/c1-10-29(27-48-55(8,9)42(5,6)7)28-53-40-36(52-39(46)32-24-18-13-19-25-32)35(51-38(45)31-22-16-12-17-23-31)34(50-37(44)30-20-14-11-15-21-30)33(49-40)26-43-54(47)41(2,3)4/h10-26,29,33-36,40H,1,27-28H2,2-9H3/b43-26+/t29?,33-,34+,35+,36-,40-,54-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate has a molecular weight of 808.10 g/mol, XLogP of 8.48, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-3-enylsulfanyl]-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 169246921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).