[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate

C14H18Cl3NO3 — CID 25128842

IUPAC[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO3/c15-14(16,17)12(18)19-9-4-5-10-11(8-9)21-13(20-10)6-2-1-3-7-13/h4-5,9-11,18H,1-3,6-8H2/b18-12+/t9-,10-,11+/m0/s1
InChIKeyQMELWSJDZNWECE-FRGHYGGSSA-N
MW354.66 g/mol
LogP4.12
Rot. Bonds1

About [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate

[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate (PubChem CID 25128842) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate
PubChem CID25128842
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC Name[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO3/c15-14(16,17)12(18)19-9-4-5-10-11(8-9)21-13(20-10)6-2-1-3-7-13/h4-5,9-11,18H,1-3,6-8H2/b18-12+/t9-,10-,11+/m0/s1
InChIKeyQMELWSJDZNWECE-FRGHYGGSSA-N
XLogP4.12
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate (CID 25128842) is [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate?
The InChIKey is QMELWSJDZNWECE-FRGHYGGSSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c15-14(16,17)12(18)19-9-4-5-10-11(8-9)21-13(20-10)6-2-1-3-7-13/h4-5,9-11,18H,1-3,6-8H2/b18-12+/t9-,10-,11+/m0/s1.
What are the key properties of [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate?
[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate has a molecular weight of 354.66 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 25128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).