[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate

C27H49FO8 — CID 164787713

About [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate

[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate (PubChem CID 164787713) has the molecular formula C27H49FO8 and a molecular weight of 520.68 g/mol. Its IUPAC name is [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate
• PubChem CID: 164787713
• Molecular Formula: C27H49FO8
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.34
• IUPAC Name: [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](F)[C@H]1OC(OC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H49FO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)34-19-21(28)26-24(32)23(31)25(33)27(36-26)35-20(2)29/h21,23-27,31-33H,3-19H2,1-2H3/t21-,23-,24-,25-,26+,27?/m0/s1
• InChIKey: KJVLRTUMORAHPK-BDCCXDOZSA-N
• XLogP: 4.50
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate?

The IUPAC name of [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate (CID 164787713) is [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate.

What is the SMILES notation for [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate?

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

What is the InChIKey of [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate?

The InChIKey is KJVLRTUMORAHPK-BDCCXDOZSA-N. The full InChI is InChI=1S/C27H49FO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)34-19-21(28)26-24(32)23(31)25(33)27(36-26)35-20(2)29/h21,23-27,31-33H,3-19H2,1-2H3/t21-,23-,24-,25-,26+,27?/m0/s1.

What are the key properties of [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate?

[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate has a molecular weight of 520.68 g/mol, XLogP of 4.50, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate is sourced from PubChem (CID 164787713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).