[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C24H29F2O9S- — CID 59171082

IUPAC[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(CC1C2CC3C(=O)OC1C3C2)OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOO[O-])(C3)C2
InChIInChI=1S/C24H30F2O9S/c25-24(26,36-35-34-30)21(29)32-11-23-7-12-1-13(8-23)6-22(5-12,9-23)10-31-18(27)4-15-14-2-16-17(3-14)20(28)33-19(15)16/h12-17,19,30H,1-11H2/p-1
InChIKeyNOLDFYNGYCRWAO-UHFFFAOYSA-M
MW531.55 g/mol
LogP2.71
Rot. Bonds10

About [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59171082) has the molecular formula C24H29F2O9S- and a molecular weight of 531.55 g/mol. Its IUPAC name is [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59171082
Molecular FormulaC24H29F2O9S-
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(CC1C2CC3C(=O)OC1C3C2)OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOO[O-])(C3)C2
InChIInChI=1S/C24H30F2O9S/c25-24(26,36-35-34-30)21(29)32-11-23-7-12-1-13(8-23)6-22(5-12,9-23)10-31-18(27)4-15-14-2-16-17(3-14)20(28)33-19(15)16/h12-17,19,30H,1-11H2/p-1
InChIKeyNOLDFYNGYCRWAO-UHFFFAOYSA-M
XLogP2.71
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59171082) is [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(CC1C2CC3C(=O)OC1C3C2)OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOO[O-])(C3)C2.
What is the InChIKey of [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is NOLDFYNGYCRWAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O9S/c25-24(26,36-35-34-30)21(29)32-11-23-7-12-1-13(8-23)6-22(5-12,9-23)10-31-18(27)4-15-14-2-16-17(3-14)20(28)33-19(15)16/h12-17,19,30H,1-11H2/p-1.
What are the key properties of [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 531.55 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59171082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).