[(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate

C22H28Cl3NO7 — CID 11237791

About [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate

[(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11237791) has the molecular formula C22H28Cl3NO7 and a molecular weight of 524.83 g/mol. Its IUPAC name is [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
• PubChem CID: 11237791
• Molecular Formula: C22H28Cl3NO7
• Molecular Weight: 524.83 g/mol
• Exact Mass: 523.09
• IUPAC Name: [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/OC/C=C(/COCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCOC)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H28Cl3NO7/c1-21(2)32-18-17(30-13-27-3)16(31-19(18)33-21)15(9-10-29-20(26)22(23,24)25)12-28-11-14-7-5-4-6-8-14/h4-9,16-19,26H,10-13H2,1-3H3/b15-9-,26-20+/t16-,17+,18-,19-/m1/s1
• InChIKey: HGUXIMXWSQNMRA-MZUOQOOJSA-N
• XLogP: 4.36
• TPSA: 88.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate (CID 11237791) is [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C(/COCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCOC)C(Cl)(Cl)Cl.

What is the InChIKey of [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?

The InChIKey is HGUXIMXWSQNMRA-MZUOQOOJSA-N. The full InChI is InChI=1S/C22H28Cl3NO7/c1-21(2)32-18-17(30-13-27-3)16(31-19(18)33-21)15(9-10-29-20(26)22(23,24)25)12-28-11-14-7-5-4-6-8-14/h4-9,16-19,26H,10-13H2,1-3H3/b15-9-,26-20+/t16-,17+,18-,19-/m1/s1.

What are the key properties of [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?

[(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 524.83 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).