1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione

C18H15F5NO7PS — CID 161272338

IUPAC1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)C(F)(F)[C@H]2O)C=C1F
InChIInChI=1S/C18H15F5NO7PS/c19-10-6-24(13(26)5-11(10)25)15-14(27)18(22,23)17(30-15,16(20)21)8-29-32(33)28-7-9-3-1-2-4-12(9)31-32/h1-4,6,14-16,27H,5,7-8H2/t14-,15+,17-,32?/m0/s1
InChIKeyVDZGKSMISMRJSV-FHAATIDGSA-N
MW515.35 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione

1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione (PubChem CID 161272338) has the molecular formula C18H15F5NO7PS and a molecular weight of 515.35 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
PubChem CID161272338
Molecular FormulaC18H15F5NO7PS
Molecular Weight515.35 g/mol
Exact Mass515.02
IUPAC Name1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)C(F)(F)[C@H]2O)C=C1F
InChIInChI=1S/C18H15F5NO7PS/c19-10-6-24(13(26)5-11(10)25)15-14(27)18(22,23)17(30-15,16(20)21)8-29-32(33)28-7-9-3-1-2-4-12(9)31-32/h1-4,6,14-16,27H,5,7-8H2/t14-,15+,17-,32?/m0/s1
InChIKeyVDZGKSMISMRJSV-FHAATIDGSA-N
XLogP2.81
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione (CID 161272338) is 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione is O=C1CC(=O)N([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)C(F)(F)[C@H]2O)C=C1F.
What is the InChIKey of 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione?
The InChIKey is VDZGKSMISMRJSV-FHAATIDGSA-N. The full InChI is InChI=1S/C18H15F5NO7PS/c19-10-6-24(13(26)5-11(10)25)15-14(27)18(22,23)17(30-15,16(20)21)8-29-32(33)28-7-9-3-1-2-4-12(9)31-32/h1-4,6,14-16,27H,5,7-8H2/t14-,15+,17-,32?/m0/s1.
What are the key properties of 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione?
1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione has a molecular weight of 515.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione is sourced from PubChem (CID 161272338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).