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

C11H13Cl3NO6- — CID 86652363

IUPACN-[(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
SMILESCO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](N=C([O-])C(Cl)(Cl)Cl)OC1(C)C
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/p-1/t4-,5+,6+,7-/m0/s1
InChIKeyMPXJRNAYHNVFIX-WNJXEPBRSA-M
MW361.59 g/mol
LogP1.17
Rot. Bonds2

About 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

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 (PubChem CID 86652363) has the molecular formula C11H13Cl3NO6- and a molecular weight of 361.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID86652363
Molecular FormulaC11H13Cl3NO6-
Molecular Weight361.59 g/mol
Exact Mass359.98
IUPAC NameN-[(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
SMILESCO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](N=C([O-])C(Cl)(Cl)Cl)OC1(C)C
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/p-1/t4-,5+,6+,7-/m0/s1
InChIKeyMPXJRNAYHNVFIX-WNJXEPBRSA-M
XLogP1.17
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 51.17
H-Bond Donors ≤ 50
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
[(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
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
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
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
benzyl N-[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]-8-benzyl-2-oxochromen-3-yl]carbamate
CID 25140542
N-[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]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 25139679
(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 124796254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](N=C([O-])C(Cl)(Cl)Cl)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is MPXJRNAYHNVFIX-WNJXEPBRSA-M. The full InChI is InChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/p-1/t4-,5+,6+,7-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 361.59 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86652363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).