1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C131H208O44 — CID 157209239

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 157209239) has the molecular formula C131H208O44 and a molecular weight of 2487.06 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 157209239
• Molecular Formula: C131H208O44
• Molecular Weight: 2487.06 g/mol
• Exact Mass: 2485.40
• IUPAC Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CC(C)C1(C)CC2(CCC(O)CC2)OC1=O.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(C)CC(C)OC1=O.CCC(C)(C)C(=O)OC1(C)COC(=O)C1.CCC(C)(C)C(=O)OC1(C2CCOC2=O)CCCCC1.CCC(C)(C)C(=O)OC1C2CC(C1CO)C1C(=O)OCC21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCOC(=O)CC(=O)OC1C2CC3C(=O)OC1C3C2.CCC1(OC(=O)C(C)(C)CC)COC(=O)C1
• InChI: InChI=1S/C19H26O8.C16H24O5.C16H26O4.C13H22O3.3C12H20O4.C11H18O4.2C10H16O4/c1-4-19(2,3)18(23)25-6-5-24-13(20)9-14(21)26-15-10-7-11-12(8-10)17(22)27-16(11)15;1-4-16(2,3)15(19)21-13-9-5-8(10(13)6-17)12-11(9)7-20-14(12)18;1-4-15(2,3)14(18)20-16(9-6-5-7-10-16)12-8-11-19-13(12)17;1-9(2)12(3)8-13(16-11(12)15)6-4-10(14)5-7-13;1-6-11(3,4)10(14)16-12(5)7-9(13)15-8(12)2;1-6-11(3,4)9(13)16-12(5)7-8(2)15-10(12)14;1-5-11(3,4)10(14)16-12(6-2)7-9(13)15-8-12;1-5-10(2,3)9(13)15-11(4)6-8(12)14-7-11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h10-12,15-16H,4-9H2,1-3H3;8-13,17H,4-7H2,1-3H3;12H,4-11H2,1-3H3;9-10,14H,4-8H2,1-3H3;2*8H,6-7H2,1-5H3;5-8H2,1-4H3;5-7H2,1-4H3;2*7H,4-6H2,1-3H3
• InChIKey: ARRWYHAGSDAXAV-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 592.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2487.06
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 157209239) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CC(C)C1(C)CC2(CCC(O)CC2)OC1=O.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(C)CC(C)OC1=O.CCC(C)(C)C(=O)OC1(C)COC(=O)C1.CCC(C)(C)C(=O)OC1(C2CCOC2=O)CCCCC1.CCC(C)(C)C(=O)OC1C2CC(C1CO)C1C(=O)OCC21.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCOC(=O)CC(=O)OC1C2CC3C(=O)OC1C3C2.CCC1(OC(=O)C(C)(C)CC)COC(=O)C1.

What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is ARRWYHAGSDAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8.C16H24O5.C16H26O4.C13H22O3.3C12H20O4.C11H18O4.2C10H16O4/c1-4-19(2,3)18(23)25-6-5-24-13(20)9-14(21)26-15-10-7-11-12(8-10)17(22)27-16(11)15;1-4-16(2,3)15(19)21-13-9-5-8(10(13)6-17)12-11(9)7-20-14(12)18;1-4-15(2,3)14(18)20-16(9-6-5-7-10-16)12-8-11-19-13(12)17;1-9(2)12(3)8-13(16-11(12)15)6-4-10(14)5-7-13;1-6-11(3,4)10(14)16-12(5)7-9(13)15-8(12)2;1-6-11(3,4)9(13)16-12(5)7-8(2)15-10(12)14;1-5-11(3,4)10(14)16-12(6-2)7-9(13)15-8-12;1-5-10(2,3)9(13)15-11(4)6-8(12)14-7-11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h10-12,15-16H,4-9H2,1-3H3;8-13,17H,4-7H2,1-3H3;12H,4-11H2,1-3H3;9-10,14H,4-8H2,1-3H3;2*8H,6-7H2,1-5H3;5-8H2,1-4H3;5-7H2,1-4H3;2*7H,4-6H2,1-3H3.

What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2487.06 g/mol, XLogP of 18.69, 36 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) propanedioate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-ethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[9-(hydroxymethyl)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate;8-hydroxy-3-methyl-3-propan-2-yl-1-oxaspiro[4.5]decan-2-one;(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[1-(2-oxooxolan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157209239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).