[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate

C38H43NO6Si — CID 70877961

IUPAC[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
SMILESCC(=O)NC1C(Cc2ccccc2)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H43NO6Si/c1-27(40)39-34-32(25-28-17-9-5-10-18-28)44-33(35(41)36(34)45-37(42)29-19-11-6-12-20-29)26-43-46(38(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,32-36,41H,25-26H2,1-4H3,(H,39,40)/t32?,33?,34?,35-,36-/m1/s1
InChIKeyQTWSRSNNBCJVIT-QMNYOUGWSA-N
MW637.85 g/mol
LogP4.66
Rot. Bonds10

About [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate

[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate (PubChem CID 70877961) has the molecular formula C38H43NO6Si and a molecular weight of 637.85 g/mol. Its IUPAC name is [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
PubChem CID70877961
Molecular FormulaC38H43NO6Si
Molecular Weight637.85 g/mol
Exact Mass637.29
IUPAC Name[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
SMILESCC(=O)NC1C(Cc2ccccc2)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H43NO6Si/c1-27(40)39-34-32(25-28-17-9-5-10-18-28)44-33(35(41)36(34)45-37(42)29-19-11-6-12-20-29)26-43-46(38(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,32-36,41H,25-26H2,1-4H3,(H,39,40)/t32?,33?,34?,35-,36-/m1/s1
InChIKeyQTWSRSNNBCJVIT-QMNYOUGWSA-N
XLogP4.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
N-[(2R,3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-prop-2-enyloxan-3-yl]acetamide
CID 11518669
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 11829250
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate?
The IUPAC name of [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate (CID 70877961) is [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate.
What is the SMILES notation for [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate?
The canonical SMILES for [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate is CC(=O)NC1C(Cc2ccccc2)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate?
The InChIKey is QTWSRSNNBCJVIT-QMNYOUGWSA-N. The full InChI is InChI=1S/C38H43NO6Si/c1-27(40)39-34-32(25-28-17-9-5-10-18-28)44-33(35(41)36(34)45-37(42)29-19-11-6-12-20-29)26-43-46(38(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,32-36,41H,25-26H2,1-4H3,(H,39,40)/t32?,33?,34?,35-,36-/m1/s1.
What are the key properties of [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate?
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate has a molecular weight of 637.85 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate is sourced from PubChem (CID 70877961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).