(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C62H93F3O13 — CID 90951433

IUPAC(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C17H28O2.C16H26O3.C15H19F3O4.C14H20O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)11(19)21-9-7-5-8-10(9)22-12(20)14(8,6-7)15(16,17)18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-10H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3
InChIKeyWRIHENNYVUTPPX-UHFFFAOYSA-N
MW1103.41 g/mol
LogP11.99
Rot. Bonds12

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 90951433) has the molecular formula C62H93F3O13 and a molecular weight of 1103.41 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID90951433
Molecular FormulaC62H93F3O13
Molecular Weight1103.41 g/mol
Exact Mass1102.66
IUPAC Name(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2
InChIInChI=1S/C17H28O2.C16H26O3.C15H19F3O4.C14H20O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)11(19)21-9-7-5-8-10(9)22-12(20)14(8,6-7)15(16,17)18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-10H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3
InChIKeyWRIHENNYVUTPPX-UHFFFAOYSA-N
XLogP11.99
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.41
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58241628
2-[[3-Hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate
CID 58264704
2,2-Difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
CID 58264732
[3-Hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264738
5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455750
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455754
5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455760
1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58455761
7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59343015
7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
CID 59557597
7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
CID 87158338
1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
CID 88558326

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 90951433) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is WRIHENNYVUTPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H26O3.C15H19F3O4.C14H20O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)11(19)21-9-7-5-8-10(9)22-12(20)14(8,6-7)15(16,17)18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10/h11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;7-10H,4-6H2,1-3H3;7-11H,4-6H2,1-3H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 1103.41 g/mol, XLogP of 11.99, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90951433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).