[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

C18H28Cl3NO3 — CID 10982538

IUPAC[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=C[C@@H]2OC(CCCCC)(CCCCC)O[C@@H]21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H28Cl3NO3/c1-3-5-7-11-17(12-8-6-4-2)24-14-10-9-13(15(14)25-17)23-16(22)18(19,20)21/h9-10,13-15,22H,3-8,11-12H2,1-2H3/b22-16+/t13-,14+,15-/m1/s1
InChIKeyAZYPSEAGNDLVFW-HKNAJHMHSA-N
MW412.79 g/mol
LogP5.93
Rot. Bonds9

About [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 10982538) has the molecular formula C18H28Cl3NO3 and a molecular weight of 412.79 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
PubChem CID10982538
Molecular FormulaC18H28Cl3NO3
Molecular Weight412.79 g/mol
Exact Mass411.11
IUPAC Name[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=C[C@@H]2OC(CCCCC)(CCCCC)O[C@@H]21)C(Cl)(Cl)Cl
InChIInChI=1S/C18H28Cl3NO3/c1-3-5-7-11-17(12-8-6-4-2)24-14-10-9-13(15(14)25-17)23-16(22)18(19,20)21/h9-10,13-15,22H,3-8,11-12H2,1-2H3/b22-16+/t13-,14+,15-/m1/s1
InChIKeyAZYPSEAGNDLVFW-HKNAJHMHSA-N
XLogP5.93
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 11012047
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(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] (1E)-2,2,2-trichloro-N-methylsulfanylethanimidate
CID 10950588
[(3aR,5R,7aS)-spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl] 2,2,2-trichloroethanimidate
CID 25128842
[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56652897
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 71814733

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (CID 10982538) is [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1C=C[C@@H]2OC(CCCCC)(CCCCC)O[C@@H]21)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is AZYPSEAGNDLVFW-HKNAJHMHSA-N. The full InChI is InChI=1S/C18H28Cl3NO3/c1-3-5-7-11-17(12-8-6-4-2)24-14-10-9-13(15(14)25-17)23-16(22)18(19,20)21/h9-10,13-15,22H,3-8,11-12H2,1-2H3/b22-16+/t13-,14+,15-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 412.79 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).