(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H27F3O4 — CID 21063632

IUPAC(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C20H27F3O4/c1-10-11(2)14-3-13(10)19(21,20(14,22)23)15(24)27-18-6-12-4-16(25,8-18)7-17(26,5-12)9-18/h10-14,25-26H,3-9H2,1-2H3
InChIKeyAZFRCEMGGQOSCN-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.99
Rot. Bonds2

About (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063632) has the molecular formula C20H27F3O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063632
Molecular FormulaC20H27F3O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C20H27F3O4/c1-10-11(2)14-3-13(10)19(21,20(14,22)23)15(24)27-18-6-12-4-16(25,8-18)7-17(26,5-12)9-18/h10-14,25-26H,3-9H2,1-2H3
InChIKeyAZFRCEMGGQOSCN-UHFFFAOYSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(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-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
[5,6-Dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
CID 21063642
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(3-Cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063646
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
(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]butanoate
CID 23542947
2-[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58776748
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
1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
CID 89167864

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 21063632) is (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(C)C2CC1C(F)(F)C2(F)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AZFRCEMGGQOSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O4/c1-10-11(2)14-3-13(10)19(21,20(14,22)23)15(24)27-18-6-12-4-16(25,8-18)7-17(26,5-12)9-18/h10-14,25-26H,3-9H2,1-2H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).