[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H27F2O12S- — CID 58264660

IUPAC[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28F2O12S/c25-24(26,39-38-37-32)21(30)36-18-12-2-13-16(20(29)35-17(13)18)15(12)19(28)33-7-14(27)34-9-22-3-10-1-11(4-22)6-23(31,5-10)8-22/h10-13,15-18,31-32H,1-9H2/p-1
InChIKeyLQERRPSIFUWFGK-UHFFFAOYSA-M
MW577.53 g/mol
LogP0.59
Rot. Bonds10

About [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264660) has the molecular formula C24H27F2O12S- and a molecular weight of 577.53 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264660
Molecular FormulaC24H27F2O12S-
Molecular Weight577.53 g/mol
Exact Mass577.12
IUPAC Name[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28F2O12S/c25-24(26,39-38-37-32)21(30)36-18-12-2-13-16(20(29)35-17(13)18)15(12)19(28)33-7-14(27)34-9-22-3-10-1-11(4-22)6-23(31,5-10)8-22/h10-13,15-18,31-32H,1-9H2/p-1
InChIKeyLQERRPSIFUWFGK-UHFFFAOYSA-M
XLogP0.59
TPSA166.95 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264660) is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is LQERRPSIFUWFGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28F2O12S/c25-24(26,39-38-37-32)21(30)36-18-12-2-13-16(20(29)35-17(13)18)15(12)19(28)33-7-14(27)34-9-22-3-10-1-11(4-22)6-23(31,5-10)8-22/h10-13,15-18,31-32H,1-9H2/p-1.
What are the key properties of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 577.53 g/mol, XLogP of 0.59, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).