[4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C33H34Cl3NO8S — CID 135086428

About [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 135086428) has the molecular formula C33H34Cl3NO8S and a molecular weight of 711.06 g/mol. Its IUPAC name is [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 135086428
• Molecular Formula: C33H34Cl3NO8S
• Molecular Weight: 711.06 g/mol
• Exact Mass: 709.11
• IUPAC Name: [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OC(C)=O)C1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C33H34Cl3NO8S/c1-21(38)40-19-26-28(41-18-23-12-6-3-7-13-23)29(42-22(2)39)30(31(44-26)45-32(37)33(34,35)36)43-27(24-14-8-4-9-15-24)20-46-25-16-10-5-11-17-25/h3-17,26-31,37H,18-20H2,1-2H3/b37-32+/t26?,27-,28?,29?,30?,31?/m1/s1
• InChIKey: BRSWWJALGIFURN-APNWAQOVSA-N
• XLogP: 7.07
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.06
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 135086428) is [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OC(C)=O)C1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is BRSWWJALGIFURN-APNWAQOVSA-N. The full InChI is InChI=1S/C33H34Cl3NO8S/c1-21(38)40-19-26-28(41-18-23-12-6-3-7-13-23)29(42-22(2)39)30(31(44-26)45-32(37)33(34,35)36)43-27(24-14-8-4-9-15-24)20-46-25-16-10-5-11-17-25/h3-17,26-31,37H,18-20H2,1-2H3/b37-32+/t26?,27-,28?,29?,30?,31?/m1/s1.

What are the key properties of [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 711.06 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135086428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).