[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate

C25H32Cl3NO4Si — CID 102076304

IUPAC[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C=C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C25H32Cl3NO4Si/c1-6-21(33-23(29)25(26,27)28)22(31-18-30-5)17-32-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22,29H,1,17-18H2,2-5H3/b29-23+/t21-,22-/m0/s1
InChIKeyVIXLEPUPBNAYSV-QTINPMDNSA-N
MW544.98 g/mol
LogP5.47
Rot. Bonds11

About [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 102076304) has the molecular formula C25H32Cl3NO4Si and a molecular weight of 544.98 g/mol. Its IUPAC name is [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID102076304
Molecular FormulaC25H32Cl3NO4Si
Molecular Weight544.98 g/mol
Exact Mass543.12
IUPAC Name[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C=C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C25H32Cl3NO4Si/c1-6-21(33-23(29)25(26,27)28)22(31-18-30-5)17-32-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22,29H,1,17-18H2,2-5H3/b29-23+/t21-,22-/m0/s1
InChIKeyVIXLEPUPBNAYSV-QTINPMDNSA-N
XLogP5.47
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-ol
CID 72793343
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
(2S,3S)-N-benzyl-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-imine
CID 72793402
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2S,3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)hept-6-en-2-ol
CID 11799151
(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol
CID 129407863
(6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)heptan-1-ol
CID 11796895
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
tert-butyl N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-(methoxymethoxy)pentyl]carbamate
CID 11432569

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 102076304) is [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](C=C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VIXLEPUPBNAYSV-QTINPMDNSA-N. The full InChI is InChI=1S/C25H32Cl3NO4Si/c1-6-21(33-23(29)25(26,27)28)22(31-18-30-5)17-32-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22,29H,1,17-18H2,2-5H3/b29-23+/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 544.98 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102076304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).