[(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

C11H16Cl3NO5 — CID 130278971

IUPAC[(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
SMILES[H]/N=C(/O[C@H]1OC(C)[C@@H]2OC(C)(C)OC2[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO5/c1-4-6-7(20-10(2,3)19-6)5(16)8(17-4)18-9(15)11(12,13)14/h4-8,15-16H,1-3H3/b15-9+/t4?,5-,6+,7?,8-/m1/s1
InChIKeyVDUFNXYGKBNRLM-VVWAKRMTSA-N
MW348.61 g/mol
LogP1.98
Rot. Bonds1

About [(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

[(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 (PubChem CID 130278971) has the molecular formula C11H16Cl3NO5 and a molecular weight of 348.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130278971
Molecular FormulaC11H16Cl3NO5
Molecular Weight348.61 g/mol
Exact Mass347.01
IUPAC Name[(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
SMILES[H]/N=C(/O[C@H]1OC(C)[C@@H]2OC(C)(C)OC2[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO5/c1-4-6-7(20-10(2,3)19-6)5(16)8(17-4)18-9(15)11(12,13)14/h4-8,15-16H,1-3H3/b15-9+/t4?,5-,6+,7?,8-/m1/s1
InChIKeyVDUFNXYGKBNRLM-VVWAKRMTSA-N
XLogP1.98
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656
[(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
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
[(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
[(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
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=C(/O[C@H]1OC(C)[C@@H]2OC(C)(C)OC2[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is VDUFNXYGKBNRLM-VVWAKRMTSA-N. The full InChI is InChI=1S/C11H16Cl3NO5/c1-4-6-7(20-10(2,3)19-6)5(16)8(17-4)18-9(15)11(12,13)14/h4-8,15-16H,1-3H3/b15-9+/t4?,5-,6+,7?,8-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.61 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130278971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).