[(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

C17H30Cl3NO5Si — CID 24786930

IUPAC[(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
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO5Si/c1-9-10(26-27(7,8)15(2,3)4)11-12(25-16(5,6)24-11)13(22-9)23-14(21)17(18,19)20/h9-13,21H,1-8H3/b21-14+/t9-,10-,11+,12+,13-/m0/s1
InChIKeyFUJMMLCSRPGCAO-GZGUAHHDSA-N
MW462.87 g/mol
LogP5.01
Rot. Bonds3

About [(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

[(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 (PubChem CID 24786930) has the molecular formula C17H30Cl3NO5Si and a molecular weight of 462.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24786930
Molecular FormulaC17H30Cl3NO5Si
Molecular Weight462.87 g/mol
Exact Mass461.10
IUPAC Name[(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
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO5Si/c1-9-10(26-27(7,8)15(2,3)4)11-12(25-16(5,6)24-11)13(22-9)23-14(21)17(18,19)20/h9-13,21H,1-8H3/b21-14+/t9-,10-,11+,12+,13-/m0/s1
InChIKeyFUJMMLCSRPGCAO-GZGUAHHDSA-N
XLogP5.01
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(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 with MolForge

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Related Compounds

[(3aS,6R,7R)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] 2,2,2-trichloroethanimidate
CID 130278971
[(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
[(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
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate
CID 11058566
[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
CID 58940362
[(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
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate
CID 158237662
[(1R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 11016594

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is FUJMMLCSRPGCAO-GZGUAHHDSA-N. The full InChI is InChI=1S/C17H30Cl3NO5Si/c1-9-10(26-27(7,8)15(2,3)4)11-12(25-16(5,6)24-11)13(22-9)23-14(21)17(18,19)20/h9-13,21H,1-8H3/b21-14+/t9-,10-,11+,12+,13-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 462.87 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24786930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).