[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate

C24H29ClFO13P — CID 174020757

About [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate

[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate (PubChem CID 174020757) has the molecular formula C24H29ClFO13P and a molecular weight of 610.91 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate
• PubChem CID: 174020757
• Molecular Formula: C24H29ClFO13P
• Molecular Weight: 610.91 g/mol
• Exact Mass: 610.10
• IUPAC Name: [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@H](F)C1O[C@@H](O[P@]2(=O)OCC[C@H](c3cccc(Cl)c3)O2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H29ClFO13P/c1-12(27)32-11-18(26)20-21(34-13(2)28)22(35-14(3)29)23(36-15(4)30)24(37-20)39-40(31)33-9-8-19(38-40)16-6-5-7-17(25)10-16/h5-7,10,18-24H,8-9,11H2,1-4H3/t18-,19+,20?,21+,22?,23?,24-,40+/m0/s1
• InChIKey: IERKKNXEUHZAAN-FSJCETSZSA-N
• XLogP: 3.36
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.91
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate (CID 174020757) is [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate is CC(=O)OC[C@H](F)C1O[C@@H](O[P@]2(=O)OCC[C@H](c3cccc(Cl)c3)O2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate?

The InChIKey is IERKKNXEUHZAAN-FSJCETSZSA-N. The full InChI is InChI=1S/C24H29ClFO13P/c1-12(27)32-11-18(26)20-21(34-13(2)28)22(35-14(3)29)23(36-15(4)30)24(37-20)39-40(31)33-9-8-19(38-40)16-6-5-7-17(25)10-16/h5-7,10,18-24H,8-9,11H2,1-4H3/t18-,19+,20?,21+,22?,23?,24-,40+/m0/s1.

What are the key properties of [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate?

[(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate has a molecular weight of 610.91 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-fluoro-2-[(3S,6S)-3,4,5-triacetyloxy-6-[[(2R,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxan-2-yl]ethyl] acetate is sourced from PubChem (CID 174020757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).