[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate

C27H42F3NO6Si — CID 10626718

IUPAC[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H42F3NO6Si/c1-19(33-18-32-16-20-12-10-9-11-13-20)21(35-24(31)27(28,29)30)14-15-22-23(37-26(5,6)36-22)17-34-38(7,8)25(2,3)4/h9-15,19,21-23,31H,16-18H2,1-8H3/b15-14+,31-24+/t19-,21+,22+,23+/m1/s1
InChIKeyHSFFJWYXHUEHFR-QOINYVBVSA-N
MW561.71 g/mol
LogP6.59
Rot. Bonds12

About [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate

[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate (PubChem CID 10626718) has the molecular formula C27H42F3NO6Si and a molecular weight of 561.71 g/mol. Its IUPAC name is [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Name[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate
PubChem CID10626718
Molecular FormulaC27H42F3NO6Si
Molecular Weight561.71 g/mol
Exact Mass561.27
IUPAC Name[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate
SMILES[H]/N=C(/O[C@@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H42F3NO6Si/c1-19(33-18-32-16-20-12-10-9-11-13-20)21(35-24(31)27(28,29)30)14-15-22-23(37-26(5,6)36-22)17-34-38(7,8)25(2,3)4/h9-15,19,21-23,31H,16-18H2,1-8H3/b15-14+,31-24+/t19-,21+,22+,23+/m1/s1
InChIKeyHSFFJWYXHUEHFR-QOINYVBVSA-N
XLogP6.59
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate with MolForge

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Related Compounds

(4R)-4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 11277924
(4R)-4-(2,2-difluoro-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 12115894
[(E,2S,3R)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
CID 10760915
[(Z)-3-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
CID 134831715
tert-butyl-[[(2R,3R,4S,5R)-3-fluoro-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-dimethylsilane
CID 134934548
[(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 134950417
trimethyl-[2,2,2-trifluoro-1-[(2S,3R,4S,5S)-5-methoxy-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-1-phenylmethoxyethoxy]silane
CID 162411642
(3S,4R,5R)-4-(benzyloxy)-5-(((tert-butyldimethylsilyl)oxy)methyl)-3-fluoro-3-(trifluoromethyl)tetrahydrofuran-2-ol
CID 165415809
[(E,2R,3S)-6-methyl-2-(phenylmethoxymethoxy)hept-4-en-3-yl] 2,2,2-trifluoroethanimidate
CID 10618446
(4S)-4-[(1S)-5-fluoro-1-[(2R)-3-phenylmethoxybutan-2-yl]oxypentyl]-2,2-dimethyl-1,3-dioxolane
CID 126746300
Tert-butyl-[3-[2-(3-fluorophenyl)-1,3-dioxolan-2-yl]-3-phenylmethoxypropoxy]-dimethylsilane
CID 141700768
4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 146503082

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate?
The IUPAC name of [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate (CID 10626718) is [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate.
What is the SMILES notation for [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate?
The canonical SMILES for [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate is [H]/N=C(/O[C@@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate?
The InChIKey is HSFFJWYXHUEHFR-QOINYVBVSA-N. The full InChI is InChI=1S/C27H42F3NO6Si/c1-19(33-18-32-16-20-12-10-9-11-13-20)21(35-24(31)27(28,29)30)14-15-22-23(37-26(5,6)36-22)17-34-38(7,8)25(2,3)4/h9-15,19,21-23,31H,16-18H2,1-8H3/b15-14+,31-24+/t19-,21+,22+,23+/m1/s1.
What are the key properties of [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate?
[(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate has a molecular weight of 561.71 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(phenylmethoxymethoxy)pent-1-en-3-yl] 2,2,2-trifluoroethanimidate is sourced from PubChem (CID 10626718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).