1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid

C27H34F2O11S — CID 154598468

IUPAC1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)CCCC(=O)OCC(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34F2O11S/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)40-25(33)21-17-10-16-20(21)24(32)39-23(16)22(17)38-19(31)4-2-3-18(30)37-11-27(28,29)41(34,35)36/h12-17,20-23H,2-11H2,1H3,(H,34,35,36)
InChIKeyFERMYPZYQMUNKW-UHFFFAOYSA-N
MW604.62 g/mol
LogP2.66
Rot. Bonds10

About 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid

1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid (PubChem CID 154598468) has the molecular formula C27H34F2O11S and a molecular weight of 604.62 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid
PubChem CID154598468
Molecular FormulaC27H34F2O11S
Molecular Weight604.62 g/mol
Exact Mass604.18
IUPAC Name1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)CCCC(=O)OCC(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34F2O11S/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)40-25(33)21-17-10-16-20(21)24(32)39-23(16)22(17)38-19(31)4-2-3-18(30)37-11-27(28,29)41(34,35)36/h12-17,20-23H,2-11H2,1H3,(H,34,35,36)
InChIKeyFERMYPZYQMUNKW-UHFFFAOYSA-N
XLogP2.66
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid (CID 154598468) is 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)CCCC(=O)OCC(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid?
The InChIKey is FERMYPZYQMUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O11S/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)40-25(33)21-17-10-16-20(21)24(32)39-23(16)22(17)38-19(31)4-2-3-18(30)37-11-27(28,29)41(34,35)36/h12-17,20-23H,2-11H2,1H3,(H,34,35,36).
What are the key properties of 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid has a molecular weight of 604.62 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 154598468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).