1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione

C14H15ClF4NO7P — CID 160604244

IUPAC1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](N3C=C(Cl)C(=O)CC3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C14H15ClF4NO7P/c1-6(2)26-28(23)24-5-13(11(16)17)10(27-28)14(18,19)12(25-13)20-4-7(15)8(21)3-9(20)22/h4,6,10-12H,3,5H2,1-2H3/t10-,12-,13-,28?/m1/s1
InChIKeyREQZRDFLVWVFIA-QQERSHKOSA-N
MW451.69 g/mol
LogP2.81
Rot. Bonds4

About 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione

1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione (PubChem CID 160604244) has the molecular formula C14H15ClF4NO7P and a molecular weight of 451.69 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
PubChem CID160604244
Molecular FormulaC14H15ClF4NO7P
Molecular Weight451.69 g/mol
Exact Mass451.02
IUPAC Name1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](N3C=C(Cl)C(=O)CC3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C14H15ClF4NO7P/c1-6(2)26-28(23)24-5-13(11(16)17)10(27-28)14(18,19)12(25-13)20-4-7(15)8(21)3-9(20)22/h4,6,10-12H,3,5H2,1-2H3/t10-,12-,13-,28?/m1/s1
InChIKeyREQZRDFLVWVFIA-QQERSHKOSA-N
XLogP2.81
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione (CID 160604244) is 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione is CC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](N3C=C(Cl)C(=O)CC3=O)C(F)(F)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione?
The InChIKey is REQZRDFLVWVFIA-QQERSHKOSA-N. The full InChI is InChI=1S/C14H15ClF4NO7P/c1-6(2)26-28(23)24-5-13(11(16)17)10(27-28)14(18,19)12(25-13)20-4-7(15)8(21)3-9(20)22/h4,6,10-12H,3,5H2,1-2H3/t10-,12-,13-,28?/m1/s1.
What are the key properties of 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione?
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione has a molecular weight of 451.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione is sourced from PubChem (CID 160604244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).