[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate

C22H36Cl3NO4Si — CID 10839493

IUPAC[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H36Cl3NO4Si/c1-14-11-16(18-13-28-21(5,6)29-18)15(9-10-27-19(26)22(23,24)25)17(12-14)30-31(7,8)20(2,3)4/h9,12,16-18,26H,10-11,13H2,1-8H3/b15-9+,26-19+/t16-,17-,18+/m0/s1
InChIKeyZUJJMUKEPMEQER-HTAPYUHLSA-N
MW512.98 g/mol
LogP6.78
Rot. Bonds5

About [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate

[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate (PubChem CID 10839493) has the molecular formula C22H36Cl3NO4Si and a molecular weight of 512.98 g/mol. Its IUPAC name is [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
PubChem CID10839493
Molecular FormulaC22H36Cl3NO4Si
Molecular Weight512.98 g/mol
Exact Mass511.15
IUPAC Name[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H36Cl3NO4Si/c1-14-11-16(18-13-28-21(5,6)29-18)15(9-10-27-19(26)22(23,24)25)17(12-14)30-31(7,8)20(2,3)4/h9,12,16-18,26H,10-11,13H2,1-8H3/b15-9+,26-19+/t16-,17-,18+/m0/s1
InChIKeyZUJJMUKEPMEQER-HTAPYUHLSA-N
XLogP6.78
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.78
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 11811051
[(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
[(2E)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate
CID 101096419

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate (CID 10839493) is [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
The InChIKey is ZUJJMUKEPMEQER-HTAPYUHLSA-N. The full InChI is InChI=1S/C22H36Cl3NO4Si/c1-14-11-16(18-13-28-21(5,6)29-18)15(9-10-27-19(26)22(23,24)25)17(12-14)30-31(7,8)20(2,3)4/h9,12,16-18,26H,10-11,13H2,1-8H3/b15-9+,26-19+/t16-,17-,18+/m0/s1.
What are the key properties of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate?
[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate has a molecular weight of 512.98 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10839493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).