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-chloropyrimidine-2,4-dione

C13H14ClF4N2O7P — CID 118302522

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-chloropyrimidine-2,4-dione
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C13H14ClF4N2O7P/c1-5(2)26-28(23)24-4-12(9(15)16)8(27-28)13(17,18)10(25-12)20-3-6(14)7(21)19-11(20)22/h3,5,8-10H,4H2,1-2H3,(H,19,21,22)/t8-,10-,12-,28?/m1/s1
InChIKeyXMPUEAUAHCZBBX-KLXCOJNBSA-N
MW452.68 g/mol
LogP2.31
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-chloropyrimidine-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-chloropyrimidine-2,4-dione (PubChem CID 118302522) has the molecular formula C13H14ClF4N2O7P and a molecular weight of 452.68 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-chloropyrimidine-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-chloropyrimidine-2,4-dione
PubChem CID118302522
Molecular FormulaC13H14ClF4N2O7P
Molecular Weight452.68 g/mol
Exact Mass452.02
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-chloropyrimidine-2,4-dione
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C13H14ClF4N2O7P/c1-5(2)26-28(23)24-4-12(9(15)16)8(27-28)13(17,18)10(25-12)20-3-6(14)7(21)19-11(20)22/h3,5,8-10H,4H2,1-2H3,(H,19,21,22)/t8-,10-,12-,28?/m1/s1
InChIKeyXMPUEAUAHCZBBX-KLXCOJNBSA-N
XLogP2.31
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-chloropyrimidine-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-chloropyrimidine-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-chloropyrimidine-2,4-dione (CID 118302522) 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-chloropyrimidine-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-chloropyrimidine-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-chloropyrimidine-2,4-dione is CC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=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-chloropyrimidine-2,4-dione?
The InChIKey is XMPUEAUAHCZBBX-KLXCOJNBSA-N. The full InChI is InChI=1S/C13H14ClF4N2O7P/c1-5(2)26-28(23)24-4-12(9(15)16)8(27-28)13(17,18)10(25-12)20-3-6(14)7(21)19-11(20)22/h3,5,8-10H,4H2,1-2H3,(H,19,21,22)/t8-,10-,12-,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-chloropyrimidine-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-chloropyrimidine-2,4-dione has a molecular weight of 452.68 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-chloropyrimidine-2,4-dione is sourced from PubChem (CID 118302522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).