[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate

C58H71NO7Si3 — CID 23250169

IUPAC[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C58H71NO7Si3/c1-43(60)59-52-54(63-44(2)61)53(65-68(57(6,7)8,47-34-22-14-23-35-47)48-36-24-15-25-37-48)51(42-62-67(56(3,4)5,45-30-18-12-19-31-45)46-32-20-13-21-33-46)64-55(52)66-69(58(9,10)11,49-38-26-16-27-39-49)50-40-28-17-29-41-50/h12-41,51-55H,42H2,1-11H3,(H,59,60)/t51-,52-,53-,54-,55+/m1/s1
InChIKeyWASCJHYRRWVLPI-GAJGGRIYSA-N
MW978.46 g/mol
LogP8.25
Rot. Bonds15

About [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate (PubChem CID 23250169) has the molecular formula C58H71NO7Si3 and a molecular weight of 978.46 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate
PubChem CID23250169
Molecular FormulaC58H71NO7Si3
Molecular Weight978.46 g/mol
Exact Mass977.45
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C58H71NO7Si3/c1-43(60)59-52-54(63-44(2)61)53(65-68(57(6,7)8,47-34-22-14-23-35-47)48-36-24-15-25-37-48)51(42-62-67(56(3,4)5,45-30-18-12-19-31-45)46-32-20-13-21-33-46)64-55(52)66-69(58(9,10)11,49-38-26-16-27-39-49)50-40-28-17-29-41-50/h12-41,51-55H,42H2,1-11H3,(H,59,60)/t51-,52-,53-,54-,55+/m1/s1
InChIKeyWASCJHYRRWVLPI-GAJGGRIYSA-N
XLogP8.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.46
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 11787938
TBDPS(-3)[TBDPS(-6)]Galf2NAc5Ac(b)-O-TBDPS
CID 11491561
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10653190
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10747860
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 101271150
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
TBDMS(-4)[Bn(-6)]GlcNAc3Ac(b1-3)[Bn(-2)][Bn(-4)][Bn(-6)]Gal(b)-O-EtTMS
CID 11083609
TrocNH(-2d)Hex3Ac4Ac6Ac-O-TBDPS
CID 11679278
N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
CID 58153210
2-(Acetylamino)-2-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-1,3:4,5-bis-O-(1-methylethylidene)-D-mannitol
CID 69655539
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
CID 71130913

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate (CID 23250169) is [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate is CC(=O)N[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate?
The InChIKey is WASCJHYRRWVLPI-GAJGGRIYSA-N. The full InChI is InChI=1S/C58H71NO7Si3/c1-43(60)59-52-54(63-44(2)61)53(65-68(57(6,7)8,47-34-22-14-23-35-47)48-36-24-15-25-37-48)51(42-62-67(56(3,4)5,45-30-18-12-19-31-45)46-32-20-13-21-33-46)64-55(52)66-69(58(9,10)11,49-38-26-16-27-39-49)50-40-28-17-29-41-50/h12-41,51-55H,42H2,1-11H3,(H,59,60)/t51-,52-,53-,54-,55+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate has a molecular weight of 978.46 g/mol, XLogP of 8.25, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] acetate is sourced from PubChem (CID 23250169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).