[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate

C41H58O7Si2 — CID 11216278

IUPAC[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCO[C@]1([C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OCC[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H58O7Si2/c1-30-26-27-44-41(43-8,37(30)48-49(9,10)39(2,3)4)36-28-34(47-38(42)31-20-14-11-15-21-31)35(46-36)29-45-50(40(5,6)7,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,30,34-37H,26-29H2,1-10H3/t30-,34-,35-,36+,37-,41-/m1/s1
InChIKeyPEDAIZULYLYXAK-GSLKHLIYSA-N
MW719.08 g/mol
LogP7.74
Rot. Bonds11

About [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 11216278) has the molecular formula C41H58O7Si2 and a molecular weight of 719.08 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID11216278
Molecular FormulaC41H58O7Si2
Molecular Weight719.08 g/mol
Exact Mass718.37
IUPAC Name[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCO[C@]1([C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OCC[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H58O7Si2/c1-30-26-27-44-41(43-8,37(30)48-49(9,10)39(2,3)4)36-28-34(47-38(42)31-20-14-11-15-21-31)35(46-36)29-45-50(40(5,6)7,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,30,34-37H,26-29H2,1-10H3/t30-,34-,35-,36+,37-,41-/m1/s1
InChIKeyPEDAIZULYLYXAK-GSLKHLIYSA-N
XLogP7.74
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.08
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Glucopyranose, pentabenzoate
CID 11767681
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495
Methyl-2,3,5-tri-O-benzoyl-alpha-D-arabinofuranoside
CID 11145214
Methyl 2,3,6-tri-O-benzoyl-4-deoxy-4-fluoro-alpha-D-glucopyranoside
CID 23236147

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate (CID 11216278) is [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate is CO[C@]1([C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)OCC[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is PEDAIZULYLYXAK-GSLKHLIYSA-N. The full InChI is InChI=1S/C41H58O7Si2/c1-30-26-27-44-41(43-8,37(30)48-49(9,10)39(2,3)4)36-28-34(47-38(42)31-20-14-11-15-21-31)35(46-36)29-45-50(40(5,6)7,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,30,34-37H,26-29H2,1-10H3/t30-,34-,35-,36+,37-,41-/m1/s1.
What are the key properties of [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate?
[(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 719.08 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11216278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).