[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate

C23H32F2O9S — CID 89027582

IUPAC[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(F)(F)SOOO)C(C4)C3)CCCCC1
InChIInChI=1S/C23H32F2O9S/c1-2-22(6-4-3-5-7-22)32-17(26)13-30-19(27)21-10-14-8-15(11-21)18(16(9-14)12-21)31-20(28)23(24,25)35-34-33-29/h14-16,18,29H,2-13H2,1H3
InChIKeyVYAZNZNDMRXTIH-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.59
Rot. Bonds10

About [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate (PubChem CID 89027582) has the molecular formula C23H32F2O9S and a molecular weight of 522.56 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
PubChem CID89027582
Molecular FormulaC23H32F2O9S
Molecular Weight522.56 g/mol
Exact Mass522.17
IUPAC Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(F)(F)SOOO)C(C4)C3)CCCCC1
InChIInChI=1S/C23H32F2O9S/c1-2-22(6-4-3-5-7-22)32-17(26)13-30-19(27)21-10-14-8-15(11-21)18(16(9-14)12-21)31-20(28)23(24,25)35-34-33-29/h14-16,18,29H,2-13H2,1H3
InChIKeyVYAZNZNDMRXTIH-UHFFFAOYSA-N
XLogP4.59
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate?
The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate (CID 89027582) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate?
The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate is CCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(F)(F)SOOO)C(C4)C3)CCCCC1.
What is the InChIKey of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate?
The InChIKey is VYAZNZNDMRXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O9S/c1-2-22(6-4-3-5-7-22)32-17(26)13-30-19(27)21-10-14-8-15(11-21)18(16(9-14)12-21)31-20(28)23(24,25)35-34-33-29/h14-16,18,29H,2-13H2,1H3.
What are the key properties of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate?
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 89027582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).