[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate

C32H50Cl3NO8 — CID 151104737

About [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate

[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate (PubChem CID 151104737) has the molecular formula C32H50Cl3NO8 and a molecular weight of 683.11 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
• PubChem CID: 151104737
• Molecular Formula: C32H50Cl3NO8
• Molecular Weight: 683.11 g/mol
• Exact Mass: 681.26
• IUPAC Name: [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C32H50Cl3NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(38)44-29-27(36-31(40)42-23-32(33,34)35)30(43-25(21-37)28(29)39)41-22-24-18-15-14-16-19-24/h14-16,18-19,25,27-30,37,39H,2-13,17,20-23H2,1H3,(H,36,40)/t25-,27-,28-,29-,30+/m1/s1
• InChIKey: MOWDIGPCAWTWLD-JXQOEZKUSA-N
• XLogP: 7.14
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.11
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate (CID 151104737) is [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OCc2ccccc2)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate?

The InChIKey is MOWDIGPCAWTWLD-JXQOEZKUSA-N. The full InChI is InChI=1S/C32H50Cl3NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(38)44-29-27(36-31(40)42-23-32(33,34)35)30(43-25(21-37)28(29)39)41-22-24-18-15-14-16-19-24/h14-16,18-19,25,27-30,37,39H,2-13,17,20-23H2,1H3,(H,36,40)/t25-,27-,28-,29-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate?

[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate has a molecular weight of 683.11 g/mol, XLogP of 7.14, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate is sourced from PubChem (CID 151104737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).