2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C27H36F2O10S — CID 89408594

IUPAC2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC(O)COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36F2O10S/c28-27(29,40(34,35)36)24(33)39-21-18-4-17-5-19(21)11-26(9-17,10-18)23(32)38-13-20(30)12-37-22(31)25-6-14-1-15(7-25)3-16(2-14)8-25/h14-21,30H,1-13H2,(H,34,35,36)
InChIKeyAEHOZQONRPNZGR-UHFFFAOYSA-N
MW590.64 g/mol
LogP2.87
Rot. Bonds9

About 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89408594) has the molecular formula C27H36F2O10S and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89408594
Molecular FormulaC27H36F2O10S
Molecular Weight590.64 g/mol
Exact Mass590.20
IUPAC Name2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC(O)COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36F2O10S/c28-27(29,40(34,35)36)24(33)39-21-18-4-17-5-19(21)11-26(9-17,10-18)23(32)38-13-20(30)12-37-22(31)25-6-14-1-15(7-25)3-16(2-14)8-25/h14-21,30H,1-13H2,(H,34,35,36)
InChIKeyAEHOZQONRPNZGR-UHFFFAOYSA-N
XLogP2.87
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89408594) is 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC(O)COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is AEHOZQONRPNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O10S/c28-27(29,40(34,35)36)24(33)39-21-18-4-17-5-19(21)11-26(9-17,10-18)23(32)38-13-20(30)12-37-22(31)25-6-14-1-15(7-25)3-16(2-14)8-25/h14-21,30H,1-13H2,(H,34,35,36).
What are the key properties of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 590.64 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).