[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate

C17H24Cl3NO6 — CID 134870765

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@]1(/C=C/C)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21)C(Cl)(Cl)Cl
InChIInChI=1S/C17H24Cl3NO6/c1-6-7-16(27-13(21)17(18,19)20)10(9-8-22-14(2,3)24-9)23-12-11(16)25-15(4,5)26-12/h6-7,9-12,21H,8H2,1-5H3/b7-6+,21-13-/t9-,10-,11+,12-,16+/m1/s1
InChIKeyQWMSBEHUMQZKJP-YQVVIXMGSA-N
MW444.74 g/mol
LogP3.69
Rot. Bonds3

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate (PubChem CID 134870765) has the molecular formula C17H24Cl3NO6 and a molecular weight of 444.74 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate
PubChem CID134870765
Molecular FormulaC17H24Cl3NO6
Molecular Weight444.74 g/mol
Exact Mass443.07
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@]1(/C=C/C)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21)C(Cl)(Cl)Cl
InChIInChI=1S/C17H24Cl3NO6/c1-6-7-16(27-13(21)17(18,19)20)10(9-8-22-14(2,3)24-9)23-12-11(16)25-15(4,5)26-12/h6-7,9-12,21H,8H2,1-5H3/b7-6+,21-13-/t9-,10-,11+,12-,16+/m1/s1
InChIKeyQWMSBEHUMQZKJP-YQVVIXMGSA-N
XLogP3.69
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.74
LogP ≤ 53.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate (CID 134870765) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@@]1(/C=C/C)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate?
The InChIKey is QWMSBEHUMQZKJP-YQVVIXMGSA-N. The full InChI is InChI=1S/C17H24Cl3NO6/c1-6-7-16(27-13(21)17(18,19)20)10(9-8-22-14(2,3)24-9)23-12-11(16)25-15(4,5)26-12/h6-7,9-12,21H,8H2,1-5H3/b7-6+,21-13-/t9-,10-,11+,12-,16+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate has a molecular weight of 444.74 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 134870765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).