3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid

C33H46F4O8 — CID 154981315

IUPAC3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid
SMILESCC(C)CC(OC(=O)C1CC2(C3C4CC5CC3CC(CC(=O)OC(C(C)C)C(F)(F)C(=O)O)(C5)C4)CCC1C2)C(F)(F)C(=O)O
InChIInChI=1S/C33H46F4O8/c1-16(2)7-23(32(34,35)28(40)41)44-27(39)22-14-31(6-5-19(22)13-31)25-20-8-18-9-21(25)12-30(10-18,11-20)15-24(38)45-26(17(3)4)33(36,37)29(42)43/h16-23,25-26H,5-15H2,1-4H3,(H,40,41)(H,42,43)
InChIKeyPUAMQGIWDJKDEK-UHFFFAOYSA-N
MW646.72 g/mol
LogP6.59
Rot. Bonds13

About 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid

3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid (PubChem CID 154981315) has the molecular formula C33H46F4O8 and a molecular weight of 646.72 g/mol. Its IUPAC name is 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid
PubChem CID154981315
Molecular FormulaC33H46F4O8
Molecular Weight646.72 g/mol
Exact Mass646.31
IUPAC Name3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid
SMILESCC(C)CC(OC(=O)C1CC2(C3C4CC5CC3CC(CC(=O)OC(C(C)C)C(F)(F)C(=O)O)(C5)C4)CCC1C2)C(F)(F)C(=O)O
InChIInChI=1S/C33H46F4O8/c1-16(2)7-23(32(34,35)28(40)41)44-27(39)22-14-31(6-5-19(22)13-31)25-20-8-18-9-21(25)12-30(10-18,11-20)15-24(38)45-26(17(3)4)33(36,37)29(42)43/h16-23,25-26H,5-15H2,1-4H3,(H,40,41)(H,42,43)
InChIKeyPUAMQGIWDJKDEK-UHFFFAOYSA-N
XLogP6.59
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624040
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624056
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624059
[1-(1-Adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624079
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624106
[1-(1-Adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624109
[1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57954224
(2-Methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanoate
CID 58602190
2-[1-Fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58779921
2-(1-Adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate
CID 58823660
1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
CID 59000305

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid?
The IUPAC name of 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid (CID 154981315) is 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid.
What is the SMILES notation for 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid?
The canonical SMILES for 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid is CC(C)CC(OC(=O)C1CC2(C3C4CC5CC3CC(CC(=O)OC(C(C)C)C(F)(F)C(=O)O)(C5)C4)CCC1C2)C(F)(F)C(=O)O.
What is the InChIKey of 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid?
The InChIKey is PUAMQGIWDJKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F4O8/c1-16(2)7-23(32(34,35)28(40)41)44-27(39)22-14-31(6-5-19(22)13-31)25-20-8-18-9-21(25)12-30(10-18,11-20)15-24(38)45-26(17(3)4)33(36,37)29(42)43/h16-23,25-26H,5-15H2,1-4H3,(H,40,41)(H,42,43).
What are the key properties of 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid?
3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid has a molecular weight of 646.72 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-(1-carboxy-1,1-difluoro-3-methylbutan-2-yl)oxy-2-oxoethyl]-2-adamantyl]bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-5-methylhexanoic acid is sourced from PubChem (CID 154981315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).