[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate

C20H38Cl3NO3Si2 — CID 11016594

IUPAC[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H38Cl3NO3Si2/c1-18(2,3)28(7,8)26-15-12-11-14(25-17(24)20(21,22)23)13-16(15)27-29(9,10)19(4,5)6/h11-12,14-16,24H,13H2,1-10H3/b24-17+/t14-,15+,16-/m0/s1
InChIKeyLOAXDRZZKIIHJF-JKFUWNCFSA-N
MW503.06 g/mol
LogP7.46
Rot. Bonds5

About [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate

[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate (PubChem CID 11016594) has the molecular formula C20H38Cl3NO3Si2 and a molecular weight of 503.06 g/mol. Its IUPAC name is [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
PubChem CID11016594
Molecular FormulaC20H38Cl3NO3Si2
Molecular Weight503.06 g/mol
Exact Mass501.15
IUPAC Name[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H38Cl3NO3Si2/c1-18(2,3)28(7,8)26-15-12-11-14(25-17(24)20(21,22)23)13-16(15)27-29(9,10)19(4,5)6/h11-12,14-16,24H,13H2,1-10H3/b24-17+/t14-,15+,16-/m0/s1
InChIKeyLOAXDRZZKIIHJF-JKFUWNCFSA-N
XLogP7.46
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.06
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[(3aR,4S,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
CID 24786930
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 10962965
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
(1R,2S,3R,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-ol
CID 100948216
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 91867100
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 69230457
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate;[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trichloroethanimidate
CID 154586037
[(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
CID 58940509

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate (CID 11016594) is [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LOAXDRZZKIIHJF-JKFUWNCFSA-N. The full InChI is InChI=1S/C20H38Cl3NO3Si2/c1-18(2,3)28(7,8)26-15-12-11-14(25-17(24)20(21,22)23)13-16(15)27-29(9,10)19(4,5)6/h11-12,14-16,24H,13H2,1-10H3/b24-17+/t14-,15+,16-/m0/s1.
What are the key properties of [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate has a molecular weight of 503.06 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11016594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).