[(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate

C33H55FO11 — CID 164787755

About [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate

[(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate (PubChem CID 164787755) has the molecular formula C33H55FO11 and a molecular weight of 646.79 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate
• PubChem CID: 164787755
• Molecular Formula: C33H55FO11
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.37
• IUPAC Name: [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H55FO11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(39)40-22-27(34)29-30(41-23(2)35)31(42-24(3)36)32(43-25(4)37)33(45-29)44-26(5)38/h27,29-33H,6-22H2,1-5H3/t27-,29+,30+,31-,32-,33?/m0/s1
• InChIKey: XHYHPNZNGMIYPE-JMQWYRPBSA-N
• XLogP: 6.21
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate?

The IUPAC name of [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate (CID 164787755) is [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate.

What is the SMILES notation for [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate?

The canonical SMILES for [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate?

The InChIKey is XHYHPNZNGMIYPE-JMQWYRPBSA-N. The full InChI is InChI=1S/C33H55FO11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(39)40-22-27(34)29-30(41-23(2)35)31(42-24(3)36)32(43-25(4)37)33(45-29)44-26(5)38/h27,29-33H,6-22H2,1-5H3/t27-,29+,30+,31-,32-,33?/m0/s1.

What are the key properties of [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate?

[(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate has a molecular weight of 646.79 g/mol, XLogP of 6.21, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] octadecanoate is sourced from PubChem (CID 164787755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).