3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione

C17H14F4NO7P — CID 155429069

IUPAC3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione
SMILESO=C1NC(=O)C([C@H]2C[C@@H]3O[P@@](=O)(OCc4c(F)cc(F)cc4F)OC[C@H]3O2)C=C1F
InChIInChI=1S/C17H14F4NO7P/c18-7-1-10(19)9(11(20)2-7)5-26-30(25)27-6-15-14(29-30)4-13(28-15)8-3-12(21)17(24)22-16(8)23/h1-3,8,13-15H,4-6H2,(H,22,23,24)/t8?,13-,14+,15-,30+/m1/s1
InChIKeyBPDUPVCENWEUOE-STUOBYMJSA-N
MW451.27 g/mol
LogP2.43
Rot. Bonds4

About 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione

3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione (PubChem CID 155429069) has the molecular formula C17H14F4NO7P and a molecular weight of 451.27 g/mol. Its IUPAC name is 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione
PubChem CID155429069
Molecular FormulaC17H14F4NO7P
Molecular Weight451.27 g/mol
Exact Mass451.04
IUPAC Name3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione
SMILESO=C1NC(=O)C([C@H]2C[C@@H]3O[P@@](=O)(OCc4c(F)cc(F)cc4F)OC[C@H]3O2)C=C1F
InChIInChI=1S/C17H14F4NO7P/c18-7-1-10(19)9(11(20)2-7)5-26-30(25)27-6-15-14(29-30)4-13(28-15)8-3-12(21)17(24)22-16(8)23/h1-3,8,13-15H,4-6H2,(H,22,23,24)/t8?,13-,14+,15-,30+/m1/s1
InChIKeyBPDUPVCENWEUOE-STUOBYMJSA-N
XLogP2.43
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione?
The IUPAC name of 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione (CID 155429069) is 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione is O=C1NC(=O)C([C@H]2C[C@@H]3O[P@@](=O)(OCc4c(F)cc(F)cc4F)OC[C@H]3O2)C=C1F.
What is the InChIKey of 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione?
The InChIKey is BPDUPVCENWEUOE-STUOBYMJSA-N. The full InChI is InChI=1S/C17H14F4NO7P/c18-7-1-10(19)9(11(20)2-7)5-26-30(25)27-6-15-14(29-30)4-13(28-15)8-3-12(21)17(24)22-16(8)23/h1-3,8,13-15H,4-6H2,(H,22,23,24)/t8?,13-,14+,15-,30+/m1/s1.
What are the key properties of 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione?
3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione has a molecular weight of 451.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4aR,6R,7aS)-2-oxo-2-[(2,4,6-trifluorophenyl)methoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoro-3H-pyridine-2,6-dione is sourced from PubChem (CID 155429069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).