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

C22H40Cl3NO5Si — CID 58940556

IUPAC[(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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)[C@@H](C)[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C22H40Cl3NO5Si/c1-10-21(11-2)30-16-14(4)13(3)15(12-27-32(8,9)20(5,6)7)28-18(17(16)31-21)29-19(26)22(23,24)25/h13-18,26H,10-12H2,1-9H3/b26-19+/t13-,14-,15+,16+,17+,18?/m0/s1
InChIKeyGWCGQHPKVLICSH-NWEYQLHVSA-N
MW533.01 g/mol
LogP6.67
Rot. Bonds6

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

[(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 58940556) has the molecular formula C22H40Cl3NO5Si and a molecular weight of 533.01 g/mol. Its IUPAC name is [(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
PubChem CID58940556
Molecular FormulaC22H40Cl3NO5Si
Molecular Weight533.01 g/mol
Exact Mass531.17
IUPAC Name[(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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)[C@@H](C)[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C22H40Cl3NO5Si/c1-10-21(11-2)30-16-14(4)13(3)15(12-27-32(8,9)20(5,6)7)28-18(17(16)31-21)29-19(26)22(23,24)25/h13-18,26H,10-12H2,1-9H3/b26-19+/t13-,14-,15+,16+,17+,18?/m0/s1
InChIKeyGWCGQHPKVLICSH-NWEYQLHVSA-N
XLogP6.67
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 56.67
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,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-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,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (CID 58940556) is [(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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)[C@@H](C)[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is GWCGQHPKVLICSH-NWEYQLHVSA-N. The full InChI is InChI=1S/C22H40Cl3NO5Si/c1-10-21(11-2)30-16-14(4)13(3)15(12-27-32(8,9)20(5,6)7)28-18(17(16)31-21)29-19(26)22(23,24)25/h13-18,26H,10-12H2,1-9H3/b26-19+/t13-,14-,15+,16+,17+,18?/m0/s1.
What are the key properties of [(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
[(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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 533.01 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-7,8-dimethyl-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 58940556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).