[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate

C11H14Cl3NO6 — CID 59202693

IUPAC[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)(C)[C@H](OC)C2OC(=O)OC12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(17-3)4-5(19-9(16)18-4)7(21-10)20-8(15)11(12,13)14/h4-7,15H,1-3H3/b15-8+/t4?,5?,6-,7?/m1/s1
InChIKeyFWPYNYDRGPZEKJ-ZBPPXDDTSA-N
MW362.59 g/mol
LogP2.40
Rot. Bonds2

About [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate

[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 59202693) has the molecular formula C11H14Cl3NO6 and a molecular weight of 362.59 g/mol. Its IUPAC name is [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
PubChem CID59202693
Molecular FormulaC11H14Cl3NO6
Molecular Weight362.59 g/mol
Exact Mass360.99
IUPAC Name[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)(C)[C@H](OC)C2OC(=O)OC12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(17-3)4-5(19-9(16)18-4)7(21-10)20-8(15)11(12,13)14/h4-7,15H,1-3H3/b15-8+/t4?,5?,6-,7?/m1/s1
InChIKeyFWPYNYDRGPZEKJ-ZBPPXDDTSA-N
XLogP2.40
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide
CID 86652364
N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroethanimidate
CID 86652363
6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]chromen-2-one
CID 11639120
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
CID 59513388
[(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
ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
CID 88590392
[3-fluoro-5-(iodooxymethyl)-4-methoxy-3-methyloxolan-2-yl] 2,2,2-trichloroethanimidate
CID 145027484
7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 11705111
7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 88590395
7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 160895931
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate (CID 59202693) is [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(C)(C)[C@H](OC)C2OC(=O)OC12)C(Cl)(Cl)Cl.
What is the InChIKey of [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is FWPYNYDRGPZEKJ-ZBPPXDDTSA-N. The full InChI is InChI=1S/C11H14Cl3NO6/c1-10(2)6(17-3)4-5(19-9(16)18-4)7(21-10)20-8(15)11(12,13)14/h4-7,15H,1-3H3/b15-8+/t4?,5?,6-,7?/m1/s1.
What are the key properties of [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate?
[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 362.59 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 59202693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).