2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate

C26H36F2O6 — CID 58264790

IUPAC2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(27,28)15-32-21(30)23-4-16-2-17(5-23)9-25(8-16,13-23)33-12-20(29)34-26-10-18-3-19(11-26)7-24(31,6-18)14-26/h16-19,31H,2-15H2,1H3
InChIKeyNJKBAYYWSKTRRV-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.17
Rot. Bonds7

About 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate

2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate (PubChem CID 58264790) has the molecular formula C26H36F2O6 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
PubChem CID58264790
Molecular FormulaC26H36F2O6
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Name2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(27,28)15-32-21(30)23-4-16-2-17(5-23)9-25(8-16,13-23)33-12-20(29)34-26-10-18-3-19(11-26)7-24(31,6-18)14-26/h16-19,31H,2-15H2,1H3
InChIKeyNJKBAYYWSKTRRV-UHFFFAOYSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
CID 58264777
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate (CID 58264790) is 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate is CC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2.
What is the InChIKey of 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The InChIKey is NJKBAYYWSKTRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O6/c1-22(27,28)15-32-21(30)23-4-16-2-17(5-23)9-25(8-16,13-23)33-12-20(29)34-26-10-18-3-19(11-26)7-24(31,6-18)14-26/h16-19,31H,2-15H2,1H3.
What are the key properties of 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 58264790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).