(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate

C15H16F2O10S — CID 59502962

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate
SMILESO=C(COC(=O)C(F)(F)SOOO)CC(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F2O10S/c16-15(17,28-27-26-22)14(21)24-4-7(18)3-11(19)23-5-10-6-1-8-9(2-6)13(20)25-12(8)10/h6,8-10,12,22H,1-5H2
InChIKeyGOFICTKLIDVZKS-UHFFFAOYSA-N
MW426.35 g/mol
LogP0.89
Rot. Bonds10

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate (PubChem CID 59502962) has the molecular formula C15H16F2O10S and a molecular weight of 426.35 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate
PubChem CID59502962
Molecular FormulaC15H16F2O10S
Molecular Weight426.35 g/mol
Exact Mass426.04
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate
SMILESO=C(COC(=O)C(F)(F)SOOO)CC(=O)OCC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F2O10S/c16-15(17,28-27-26-22)14(21)24-4-7(18)3-11(19)23-5-10-6-1-8-9(2-6)13(20)25-12(8)10/h6,8-10,12,22H,1-5H2
InChIKeyGOFICTKLIDVZKS-UHFFFAOYSA-N
XLogP0.89
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate (CID 59502962) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate is O=C(COC(=O)C(F)(F)SOOO)CC(=O)OCC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate?
The InChIKey is GOFICTKLIDVZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O10S/c16-15(17,28-27-26-22)14(21)24-4-7(18)3-11(19)23-5-10-6-1-8-9(2-6)13(20)25-12(8)10/h6,8-10,12,22H,1-5H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate has a molecular weight of 426.35 g/mol, XLogP of 0.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-3-oxobutanoate is sourced from PubChem (CID 59502962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).