[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C30H40Cl3NO7Si — CID 100950354

About [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 100950354) has the molecular formula C30H40Cl3NO7Si and a molecular weight of 661.10 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
• PubChem CID: 100950354
• Molecular Formula: C30H40Cl3NO7Si
• Molecular Weight: 661.10 g/mol
• Exact Mass: 659.16
• IUPAC Name: [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
• SMILES: [H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C30H40Cl3NO7Si/c1-20(35)39-26-25(37-18-22-15-11-8-12-16-22)24(36-17-21-13-9-7-10-14-21)23(19-38-42(5,6)29(2,3)4)40-27(26)41-28(34)30(31,32)33/h7-16,23-27,34H,17-19H2,1-6H3/b34-28+/t23-,24-,25+,26-,27?/m1/s1
• InChIKey: ZKHMYCZALXUSGA-AYDPFXMISA-N
• XLogP: 7.20
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.10
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 100950354) is [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?

The InChIKey is ZKHMYCZALXUSGA-AYDPFXMISA-N. The full InChI is InChI=1S/C30H40Cl3NO7Si/c1-20(35)39-26-25(37-18-22-15-11-8-12-16-22)24(36-17-21-13-9-7-10-14-21)23(19-38-42(5,6)29(2,3)4)40-27(26)41-28(34)30(31,32)33/h7-16,23-27,34H,17-19H2,1-6H3/b34-28+/t23-,24-,25+,26-,27?/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?

[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 661.10 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 100950354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).