[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

C16H19FNO9P — CID 163733660

IUPAC[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)OC(C)[C@]1(C)F
InChIInChI=1S/C16H19FNO9P/c1-9-16(3,17)15(26-10(2)19)14(25-9)8-24-28(22)23-7-11-6-12(18(20)21)4-5-13(11)27-28/h4-6,9,14-15H,7-8H2,1-3H3/t9?,14-,15-,16+,28?/m1/s1
InChIKeyLBTPQTOKFDZAPU-IBCYGLQKSA-N
MW419.30 g/mol
LogP3.08
Rot. Bonds5

About [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (PubChem CID 163733660) has the molecular formula C16H19FNO9P and a molecular weight of 419.30 g/mol. Its IUPAC name is [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
PubChem CID163733660
Molecular FormulaC16H19FNO9P
Molecular Weight419.30 g/mol
Exact Mass419.08
IUPAC Name[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)OC(C)[C@]1(C)F
InChIInChI=1S/C16H19FNO9P/c1-9-16(3,17)15(26-10(2)19)14(25-9)8-24-28(22)23-7-11-6-12(18(20)21)4-5-13(11)27-28/h4-6,9,14-15H,7-8H2,1-3H3/t9?,14-,15-,16+,28?/m1/s1
InChIKeyLBTPQTOKFDZAPU-IBCYGLQKSA-N
XLogP3.08
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate (CID 163733660) is [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)OC(C)[C@]1(C)F.
What is the InChIKey of [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
The InChIKey is LBTPQTOKFDZAPU-IBCYGLQKSA-N. The full InChI is InChI=1S/C16H19FNO9P/c1-9-16(3,17)15(26-10(2)19)14(25-9)8-24-28(22)23-7-11-6-12(18(20)21)4-5-13(11)27-28/h4-6,9,14-15H,7-8H2,1-3H3/t9?,14-,15-,16+,28?/m1/s1.
What are the key properties of [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate has a molecular weight of 419.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 163733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).