[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate

C22H38Cl3NO6Si — CID 102113750

IUPAC[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H38Cl3NO6Si/c1-19(2,3)33(8,9)32-17(15-13-28-20(4,5)30-15)16-14(29-21(6,7)31-16)11-10-12-27-18(26)22(23,24)25/h10-11,14-17,26H,12-13H2,1-9H3/b11-10+,26-18+/t14-,15-,16-,17-/m1/s1
InChIKeyZPKFSWVGNAMTJR-BDYKYFMNSA-N
MW546.99 g/mol
LogP5.97
Rot. Bonds7

About [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 102113750) has the molecular formula C22H38Cl3NO6Si and a molecular weight of 546.99 g/mol. Its IUPAC name is [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID102113750
Molecular FormulaC22H38Cl3NO6Si
Molecular Weight546.99 g/mol
Exact Mass545.15
IUPAC Name[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H38Cl3NO6Si/c1-19(2,3)33(8,9)32-17(15-13-28-20(4,5)30-15)16-14(29-21(6,7)31-16)11-10-12-27-18(26)22(23,24)25/h10-11,14-17,26H,12-13H2,1-9H3/b11-10+,26-18+/t14-,15-,16-,17-/m1/s1
InChIKeyZPKFSWVGNAMTJR-BDYKYFMNSA-N
XLogP5.97
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate (CID 102113750) is [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is ZPKFSWVGNAMTJR-BDYKYFMNSA-N. The full InChI is InChI=1S/C22H38Cl3NO6Si/c1-19(2,3)33(8,9)32-17(15-13-28-20(4,5)30-15)16-14(29-21(6,7)31-16)11-10-12-27-18(26)22(23,24)25/h10-11,14-17,26H,12-13H2,1-9H3/b11-10+,26-18+/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 546.99 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102113750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).