[(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate

C25H30Cl3NO9 — CID 73427297

About [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate

[(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate (PubChem CID 73427297) has the molecular formula C25H30Cl3NO9 and a molecular weight of 594.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate
• PubChem CID: 73427297
• Molecular Formula: C25H30Cl3NO9
• Molecular Weight: 594.87 g/mol
• Exact Mass: 593.10
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate
• SMILES: C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H30Cl3NO9/c1-4-12-35-23-20(29-24(33)25(26,27)28)22(38-19(32)11-10-15(2)30)21(36-16(3)31)18(37-23)14-34-13-17-8-6-5-7-9-17/h4-9,18,20-23H,1,10-14H2,2-3H3,(H,29,33)/t18-,20-,21-,22-,23-/m1/s1
• InChIKey: SJXPPFSITHCICG-OKKOYFSCSA-N
• XLogP: 3.20
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate (CID 73427297) is [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate is C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate?

The InChIKey is SJXPPFSITHCICG-OKKOYFSCSA-N. The full InChI is InChI=1S/C25H30Cl3NO9/c1-4-12-35-23-20(29-24(33)25(26,27)28)22(38-19(32)11-10-15(2)30)21(36-16(3)31)18(37-23)14-34-13-17-8-6-5-7-9-17/h4-9,18,20-23H,1,10-14H2,2-3H3,(H,29,33)/t18-,20-,21-,22-,23-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate?

[(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate has a molecular weight of 594.87 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-acetyloxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 73427297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).