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

C21H38Cl3NO5Si — CID 58940509

IUPAC[(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C21H38Cl3NO5Si/c1-9-20(10-2)29-15-13(3)11-14(12-26-31(7,8)19(4,5)6)27-17(16(15)30-20)28-18(25)21(22,23)24/h13-17,25H,9-12H2,1-8H3/b25-18+/t13-,14-,15+,16+,17?/m0/s1
InChIKeyVFLQPBPIIYNPJU-HVNLYBBISA-N
MW518.98 g/mol
LogP6.42
Rot. Bonds6

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

[(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 58940509) has the molecular formula C21H38Cl3NO5Si and a molecular weight of 518.98 g/mol. Its IUPAC name is [(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate
PubChem CID58940509
Molecular FormulaC21H38Cl3NO5Si
Molecular Weight518.98 g/mol
Exact Mass517.16
IUPAC Name[(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C21H38Cl3NO5Si/c1-9-20(10-2)29-15-13(3)11-14(12-26-31(7,8)19(4,5)6)27-17(16(15)30-20)28-18(25)21(22,23)24/h13-17,25H,9-12H2,1-8H3/b25-18+/t13-,14-,15+,16+,17?/m0/s1
InChIKeyVFLQPBPIIYNPJU-HVNLYBBISA-N
XLogP6.42
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 56.42
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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate (CID 58940509) is [(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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[C@H](C)[C@H]2OC(CC)(CC)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VFLQPBPIIYNPJU-HVNLYBBISA-N. The full InChI is InChI=1S/C21H38Cl3NO5Si/c1-9-20(10-2)29-15-13(3)11-14(12-26-31(7,8)19(4,5)6)27-17(16(15)30-20)28-18(25)21(22,23)24/h13-17,25H,9-12H2,1-8H3/b25-18+/t13-,14-,15+,16+,17?/m0/s1.
What are the key properties of [(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]oxepin-4-yl] 2,2,2-trichloroethanimidate?
[(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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 518.98 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-8-methyl-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 58940509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).