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

C23H26F2O12S — CID 58264646

IUPAC[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]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)SOOO)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H26F2O12S/c24-23(25,38-37-36-31)20(29)34-17-11-2-12-15(19(28)33-16(12)17)14(11)18(27)32-7-13(26)35-22-5-9-1-10(6-22)4-21(30,3-9)8-22/h9-12,14-17,30-31H,1-8H2
InChIKeyGYMIQEDDPPSZCB-UHFFFAOYSA-N
MW564.51 g/mol
LogP1.54
Rot. Bonds9

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

[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264646) has the molecular formula C23H26F2O12S and a molecular weight of 564.51 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264646
Molecular FormulaC23H26F2O12S
Molecular Weight564.51 g/mol
Exact Mass564.11
IUPAC Name[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]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)SOOO)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H26F2O12S/c24-23(25,38-37-36-31)20(29)34-17-11-2-12-15(19(28)33-16(12)17)14(11)18(27)32-7-13(26)35-22-5-9-1-10(6-22)4-21(30,3-9)8-22/h9-12,14-17,30-31H,1-8H2
InChIKeyGYMIQEDDPPSZCB-UHFFFAOYSA-N
XLogP1.54
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
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)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264646) is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]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)SOOO)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is GYMIQEDDPPSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O12S/c24-23(25,38-37-36-31)20(29)34-17-11-2-12-15(19(28)33-16(12)17)14(11)18(27)32-7-13(26)35-22-5-9-1-10(6-22)4-21(30,3-9)8-22/h9-12,14-17,30-31H,1-8H2.
What are the key properties of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 564.51 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).