[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

C34H36Cl3NO8 — CID 101364535

About [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 101364535) has the molecular formula C34H36Cl3NO8 and a molecular weight of 693.02 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
• PubChem CID: 101364535
• Molecular Formula: C34H36Cl3NO8
• Molecular Weight: 693.02 g/mol
• Exact Mass: 691.15
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H36Cl3NO8/c1-23(39)17-18-28(40)45-31-30(43-21-26-15-9-4-10-16-26)29(42-20-25-13-7-3-8-14-25)27(22-41-19-24-11-5-2-6-12-24)44-32(31)46-33(38)34(35,36)37/h2-16,27,29-32,38H,17-22H2,1H3/b38-33+/t27-,29+,30+,31-,32+/m1/s1
• InChIKey: KFWPQVRNNBOJKJ-YLWSAWOHSA-N
• XLogP: 6.74
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (CID 101364535) is [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

The InChIKey is KFWPQVRNNBOJKJ-YLWSAWOHSA-N. The full InChI is InChI=1S/C34H36Cl3NO8/c1-23(39)17-18-28(40)45-31-30(43-21-26-15-9-4-10-16-26)29(42-20-25-13-7-3-8-14-25)27(22-41-19-24-11-5-2-6-12-24)44-32(31)46-33(38)34(35,36)37/h2-16,27,29-32,38H,17-22H2,1H3/b38-33+/t27-,29+,30+,31-,32+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?

[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 693.02 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 101364535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).