2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

C24H40F2O9S — CID 166895908

IUPAC2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)C12CC3CC(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)(C1)CC(C(O)(CC)CC)(C3)C2
InChIInChI=1S/C24H40F2O9S/c1-5-22(29,6-2)19-9-16-10-20(13-19,23(30,7-3)8-4)15-21(11-16,14-19)34-12-17(27)35-18(28)24(25,26)36(31,32)33/h16,18,28-30H,5-15H2,1-4H3,(H,31,32,33)
InChIKeyLCDARYQCLOWBRQ-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.16
Rot. Bonds12

About 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid

2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 166895908) has the molecular formula C24H40F2O9S and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID166895908
Molecular FormulaC24H40F2O9S
Molecular Weight542.64 g/mol
Exact Mass542.24
IUPAC Name2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESCCC(O)(CC)C12CC3CC(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)(C1)CC(C(O)(CC)CC)(C3)C2
InChIInChI=1S/C24H40F2O9S/c1-5-22(29,6-2)19-9-16-10-20(13-19,23(30,7-3)8-4)15-21(11-16,14-19)34-12-17(27)35-18(28)24(25,26)36(31,32)33/h16,18,28-30H,5-15H2,1-4H3,(H,31,32,33)
InChIKeyLCDARYQCLOWBRQ-UHFFFAOYSA-N
XLogP3.16
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid (CID 166895908) is 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is CCC(O)(CC)C12CC3CC(OCC(=O)OC(O)C(F)(F)S(=O)(=O)O)(C1)CC(C(O)(CC)CC)(C3)C2.
What is the InChIKey of 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is LCDARYQCLOWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2O9S/c1-5-22(29,6-2)19-9-16-10-20(13-19,23(30,7-3)8-4)15-21(11-16,14-19)34-12-17(27)35-18(28)24(25,26)36(31,32)33/h16,18,28-30H,5-15H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid?
2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 542.64 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 166895908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).