[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate

C21H29F3O4 — CID 21063642

IUPAC[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
SMILESCC1C2CC(C1C)C(OC(=O)C13CC4CC(O)(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C21H29F3O4/c1-11-12(2)15-3-14(11)7-20(15,21(22,23)24)28-16(25)17-4-13-5-18(26,8-17)10-19(27,6-13)9-17/h11-15,26-27H,3-10H2,1-2H3
InChIKeyZPFRMLKSVFQCPK-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.59
Rot. Bonds2

About [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate

[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate (PubChem CID 21063642) has the molecular formula C21H29F3O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
PubChem CID21063642
Molecular FormulaC21H29F3O4
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
SMILESCC1C2CC(C1C)C(OC(=O)C13CC4CC(O)(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C21H29F3O4/c1-11-12(2)15-3-14(11)7-20(15,21(22,23)24)28-16(25)17-4-13-5-18(26,8-17)10-19(27,6-13)9-17/h11-15,26-27H,3-10H2,1-2H3
InChIKeyZPFRMLKSVFQCPK-UHFFFAOYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate with MolForge

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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
(3,5-Dihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020827
(3,5,7-Trihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063628
(3,5-Dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21063632
[3,5-Dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063633
(3-Hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063637
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
Tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399653
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
CID 23399658
2-(1-Adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
CID 23399659
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
CID 23399662

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate?
The IUPAC name of [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate (CID 21063642) is [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate.
What is the SMILES notation for [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate?
The canonical SMILES for [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate is CC1C2CC(C1C)C(OC(=O)C13CC4CC(O)(CC(O)(C4)C1)C3)(C(F)(F)F)C2.
What is the InChIKey of [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate?
The InChIKey is ZPFRMLKSVFQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O4/c1-11-12(2)15-3-14(11)7-20(15,21(22,23)24)28-16(25)17-4-13-5-18(26,8-17)10-19(27,6-13)9-17/h11-15,26-27H,3-10H2,1-2H3.
What are the key properties of [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate?
[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate is sourced from PubChem (CID 21063642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).