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

C18H22F2O9S — CID 89027563

IUPAC(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)SOOO)CCCCC1
InChIInChI=1S/C18H22F2O9S/c1-17(5-3-2-4-6-17)27-15(22)11-9-7-8-10(11)14(21)25-12(8)13(9)26-16(23)18(19,20)30-29-28-24/h8-13,24H,2-7H2,1H3
InChIKeyFIHZCZBGXBRRCQ-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.63
Rot. Bonds7

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

(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89027563) has the molecular formula C18H22F2O9S and a molecular weight of 452.43 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89027563
Molecular FormulaC18H22F2O9S
Molecular Weight452.43 g/mol
Exact Mass452.10
IUPAC Name(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)SOOO)CCCCC1
InChIInChI=1S/C18H22F2O9S/c1-17(5-3-2-4-6-17)27-15(22)11-9-7-8-10(11)14(21)25-12(8)13(9)26-16(23)18(19,20)30-29-28-24/h8-13,24H,2-7H2,1H3
InChIKeyFIHZCZBGXBRRCQ-UHFFFAOYSA-N
XLogP2.63
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.63
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'}

Analyze (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264683
CID 149113185
CID 149113185
(1-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942340
(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 138520018
(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264691
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747341
2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164728403
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 121481224
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163674483

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89027563) is (1-methylcyclohexyl) 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 (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)SOOO)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FIHZCZBGXBRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O9S/c1-17(5-3-2-4-6-17)27-15(22)11-9-7-8-10(11)14(21)25-12(8)13(9)26-16(23)18(19,20)30-29-28-24/h8-13,24H,2-7H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-methylcyclohexyl) 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 452.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 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 89027563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).