(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C111H199F4IO22 — CID 157223267

IUPAC(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OI(OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C27H33F4IO6.C19H32O2.C16H26O4.C14H20O4.C13H24O2.C10H16O4.12CH4/c1-4-23(2,3)21(33)37-32(20-8-6-5-7-9-20)38-22(34)24-12-17-10-18(13-24)27(19(11-17)14-24)35-15-25(28,29)26(30,31)16-36-27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;;;/h5-9,17-19H,4,10-16H2,1-3H3;12-16H,6-11H2,1-5H3;11,18-19H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;12*1H4
InChIKeyATGAAWQNFYOGDR-UHFFFAOYSA-N
MW2088.69 g/mol
LogP28.06
Rot. Bonds23

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 157223267) has the molecular formula C111H199F4IO22 and a molecular weight of 2088.69 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID157223267
Molecular FormulaC111H199F4IO22
Molecular Weight2088.69 g/mol
Exact Mass2087.34
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OI(OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C27H33F4IO6.C19H32O2.C16H26O4.C14H20O4.C13H24O2.C10H16O4.12CH4/c1-4-23(2,3)21(33)37-32(20-8-6-5-7-9-20)38-22(34)24-12-17-10-18(13-24)27(19(11-17)14-24)35-15-25(28,29)26(30,31)16-36-27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;;;/h5-9,17-19H,4,10-16H2,1-3H3;12-16H,6-11H2,1-5H3;11,18-19H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;12*1H4
InChIKeyATGAAWQNFYOGDR-UHFFFAOYSA-N
XLogP28.06
TPSA295.62 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.69
LogP ≤ 528.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 157223267) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OI(OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is ATGAAWQNFYOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4IO6.C19H32O2.C16H26O4.C14H20O4.C13H24O2.C10H16O4.12CH4/c1-4-23(2,3)21(33)37-32(20-8-6-5-7-9-20)38-22(34)24-12-17-10-18(13-24)27(19(11-17)14-24)35-15-25(28,29)26(30,31)16-36-27;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;;;;;;;;;;/h5-9,17-19H,4,10-16H2,1-3H3;12-16H,6-11H2,1-5H3;11,18-19H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;12*1H4.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2088.69 g/mol, XLogP of 28.06, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).