tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

C26H41NO7Si — CID 10918211

IUPACtert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCC(=O)O[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H41NO7Si/c1-19(28)33-22(15-16-23(29)34-25(2,3)4)21(18-32-35(8,9)26(5,6)7)27-24(30)31-17-20-13-11-10-12-14-20/h10-16,21-22H,17-18H2,1-9H3,(H,27,30)/b16-15+/t21-,22-/m1/s1
InChIKeyGLCCAPZUNAICSQ-XSWAMMJBSA-N
MW507.70 g/mol
LogP5.13
Rot. Bonds10

About tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 10918211) has the molecular formula C26H41NO7Si and a molecular weight of 507.70 g/mol. Its IUPAC name is tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID10918211
Molecular FormulaC26H41NO7Si
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Nametert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCC(=O)O[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H41NO7Si/c1-19(28)33-22(15-16-23(29)34-25(2,3)4)21(18-32-35(8,9)26(5,6)7)27-24(30)31-17-20-13-11-10-12-14-20/h10-16,21-22H,17-18H2,1-9H3,(H,27,30)/b16-15+/t21-,22-/m1/s1
InChIKeyGLCCAPZUNAICSQ-XSWAMMJBSA-N
XLogP5.13
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate with MolForge

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Related Compounds

[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
[(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
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59684355
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
CID 134852258
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 11048169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (CID 10918211) is tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is CC(=O)O[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is GLCCAPZUNAICSQ-XSWAMMJBSA-N. The full InChI is InChI=1S/C26H41NO7Si/c1-19(28)33-22(15-16-23(29)34-25(2,3)4)21(18-32-35(8,9)26(5,6)7)27-24(30)31-17-20-13-11-10-12-14-20/h10-16,21-22H,17-18H2,1-9H3,(H,27,30)/b16-15+/t21-,22-/m1/s1.
What are the key properties of tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 507.70 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 10918211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).