[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate

C26H45NO10Si — CID 177447276

IUPAC[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)/C=N/O[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C26H45NO10Si/c1-11-23(28)36-21(4)22(33-18-32-15-14-31-8)12-13-24(29)34-19(2)16-25(30)35-20(3)17-27-37-38(9,10)26(5,6)7/h11-13,17,19-22H,1,14-16,18H2,2-10H3/b13-12+,27-17+/t19-,20-,21-,22+/m0/s1
InChIKeyNCPDRVDXVMCQPW-IYMYEUNQSA-N
MW559.73 g/mol
LogP3.93
Rot. Bonds18

About [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate

[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate (PubChem CID 177447276) has the molecular formula C26H45NO10Si and a molecular weight of 559.73 g/mol. Its IUPAC name is [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate.

Molecular Properties

Compound Name[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
PubChem CID177447276
Molecular FormulaC26H45NO10Si
Molecular Weight559.73 g/mol
Exact Mass559.28
IUPAC Name[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)/C=N/O[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C26H45NO10Si/c1-11-23(28)36-21(4)22(33-18-32-15-14-31-8)12-13-24(29)34-19(2)16-25(30)35-20(3)17-27-37-38(9,10)26(5,6)7/h11-13,17,19-22H,1,14-16,18H2,2-10H3/b13-12+,27-17+/t19-,20-,21-,22+/m0/s1
InChIKeyNCPDRVDXVMCQPW-IYMYEUNQSA-N
XLogP3.93
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The IUPAC name of [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate (CID 177447276) is [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate.
What is the SMILES notation for [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The canonical SMILES for [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate is C=CC(=O)O[C@@H](C)[C@@H](/C=C/C(=O)O[C@@H](C)CC(=O)O[C@@H](C)/C=N/O[Si](C)(C)C(C)(C)C)OCOCCOC.
What is the InChIKey of [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The InChIKey is NCPDRVDXVMCQPW-IYMYEUNQSA-N. The full InChI is InChI=1S/C26H45NO10Si/c1-11-23(28)36-21(4)22(33-18-32-15-14-31-8)12-13-24(29)34-19(2)16-25(30)35-20(3)17-27-37-38(9,10)26(5,6)7/h11-13,17,19-22H,1,14-16,18H2,2-10H3/b13-12+,27-17+/t19-,20-,21-,22+/m0/s1.
What are the key properties of [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
[(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate has a molecular weight of 559.73 g/mol, XLogP of 3.93, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1E,2S)-1-[tert-butyl(dimethyl)silyl]oxyiminopropan-2-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate is sourced from PubChem (CID 177447276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).