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

C26H36F2O6 — CID 157260819

IUPAC2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23/h16-19,31H,2-15H2,1H3
InChIKeyICVQSBOYHPVGFF-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.01
Rot. Bonds6

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

2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate (PubChem CID 157260819) has the molecular formula C26H36F2O6 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
PubChem CID157260819
Molecular FormulaC26H36F2O6
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Name2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2
InChIInChI=1S/C26H36F2O6/c1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23/h16-19,31H,2-15H2,1H3
InChIKeyICVQSBOYHPVGFF-UHFFFAOYSA-N
XLogP5.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate (CID 157260819) is 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate is CC(F)(F)COC(=O)C12CC3CC(CC(OC(=O)OCC45CC6CC(CC(O)(C6)C4)C5)(C3)C1)C2.
What is the InChIKey of 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate?
The InChIKey is ICVQSBOYHPVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O6/c1-22(27,28)14-32-20(29)24-6-18-3-19(7-24)11-26(10-18,13-24)34-21(30)33-15-23-4-16-2-17(5-23)9-25(31,8-16)12-23/h16-19,31H,2-15H2,1H3.
What are the key properties of 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate?
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate is sourced from PubChem (CID 157260819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).