benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate

C27H39NO6Si — CID 24800995

IUPACbenzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](O)[C@@H](C=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H39NO6Si/c1-27(2,3)35(4,5)34-20-24(32-18-21-12-8-6-9-13-21)25(30)23(17-29)16-28-26(31)33-19-22-14-10-7-11-15-22/h6-15,17,23-25,30H,16,18-20H2,1-5H3,(H,28,31)/t23-,24-,25-/m1/s1
InChIKeyNPPAZMCFZQJJBB-UBFVSLLYSA-N
MW501.70 g/mol
LogP4.70
Rot. Bonds13

About benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate

benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate (PubChem CID 24800995) has the molecular formula C27H39NO6Si and a molecular weight of 501.70 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate
PubChem CID24800995
Molecular FormulaC27H39NO6Si
Molecular Weight501.70 g/mol
Exact Mass501.25
IUPAC Namebenzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](O)[C@@H](C=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H39NO6Si/c1-27(2,3)35(4,5)34-20-24(32-18-21-12-8-6-9-13-21)25(30)23(17-29)16-28-26(31)33-19-22-14-10-7-11-15-22/h6-15,17,23-25,30H,16,18-20H2,1-5H3,(H,28,31)/t23-,24-,25-/m1/s1
InChIKeyNPPAZMCFZQJJBB-UBFVSLLYSA-N
XLogP4.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(2S,3R)-2,3-bis(phenylmethoxy)-4-(phenylmethoxycarbonylamino)butanoic acid
CID 70815205
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate (CID 24800995) is benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate is CC(C)(C)[Si](C)(C)OC[C@@H](OCc1ccccc1)[C@H](O)[C@@H](C=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate?
The InChIKey is NPPAZMCFZQJJBB-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H39NO6Si/c1-27(2,3)35(4,5)34-20-24(32-18-21-12-8-6-9-13-21)25(30)23(17-29)16-28-26(31)33-19-22-14-10-7-11-15-22/h6-15,17,23-25,30H,16,18-20H2,1-5H3,(H,28,31)/t23-,24-,25-/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate?
benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate has a molecular weight of 501.70 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-hydroxy-4-phenylmethoxypentyl]carbamate is sourced from PubChem (CID 24800995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).