[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate

C20H36Cl3NO5Si — CID 58940362

IUPAC[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H36Cl3NO5Si/c1-8-19(9-2)28-14-11-10-13(12-25-30(6,7)18(3,4)5)26-16(15(14)29-19)27-17(24)20(21,22)23/h13-16,24H,8-12H2,1-7H3/b24-17+/t13-,14+,15+,16?/m0/s1
InChIKeyVZELUIVYWMZHMO-URMKQDRMSA-N
MW504.96 g/mol
LogP6.18
Rot. Bonds6

About [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate

[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 58940362) has the molecular formula C20H36Cl3NO5Si and a molecular weight of 504.96 g/mol. Its IUPAC name is [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
PubChem CID58940362
Molecular FormulaC20H36Cl3NO5Si
Molecular Weight504.96 g/mol
Exact Mass503.14
IUPAC Name[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C20H36Cl3NO5Si/c1-8-19(9-2)28-14-11-10-13(12-25-30(6,7)18(3,4)5)26-16(15(14)29-19)27-17(24)20(21,22)23/h13-16,24H,8-12H2,1-7H3/b24-17+/t13-,14+,15+,16?/m0/s1
InChIKeyVZELUIVYWMZHMO-URMKQDRMSA-N
XLogP6.18
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (CID 58940362) is [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VZELUIVYWMZHMO-URMKQDRMSA-N. The full InChI is InChI=1S/C20H36Cl3NO5Si/c1-8-19(9-2)28-14-11-10-13(12-25-30(6,7)18(3,4)5)26-16(15(14)29-19)27-17(24)20(21,22)23/h13-16,24H,8-12H2,1-7H3/b24-17+/t13-,14+,15+,16?/m0/s1.
What are the key properties of [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
[(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 504.96 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 58940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).