(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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

C107H197IO20 — CID 157239618

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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] 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 157239618) has the molecular formula C107H197IO20 and a molecular weight of 1930.64 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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] 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: 157239618
• Molecular Formula: C107H197IO20
• Molecular Weight: 1930.64 g/mol
• Exact Mass: 1929.34
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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
• SMILES: 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(CC(C3)C1)C2)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C23H31IO4.C19H32O2.C16H26O4.C14H20O4.C13H24O2.C10H16O4.12CH4/c1-4-22(2,3)20(25)27-24(19-8-6-5-7-9-19)28-21(26)23-13-16-10-17(14-23)12-18(11-16)15-23;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;;;;;;;;;;;;/h5-9,16-18H,4,10-15H2,1-3H3;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
• InChIKey: AVAYIKJJFJKNSJ-UHFFFAOYSA-N
• XLogP: 27.43
• TPSA: 277.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.64
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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] 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 157239618) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2,2-dimethylbutanoyloxy(phenyl)-λ3-iodanyl] 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] 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] 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(CC(C3)C1)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] 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 AVAYIKJJFJKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IO4.C19H32O2.C16H26O4.C14H20O4.C13H24O2.C10H16O4.12CH4/c1-4-22(2,3)20(25)27-24(19-8-6-5-7-9-19)28-21(26)23-13-16-10-17(14-23)12-18(11-16)15-23;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;;;;;;;;;;;;/h5-9,16-18H,4,10-15H2,1-3H3;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] 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] 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 1930.64 g/mol, XLogP of 27.43, 23 rotatable bonds, 2 hydrogen bond donors, and 20 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] 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 157239618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).