[5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

C58H90O22 — CID 159368008

About [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

[5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 159368008) has the molecular formula C58H90O22 and a molecular weight of 1139.34 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
• PubChem CID: 159368008
• Molecular Formula: C58H90O22
• Molecular Weight: 1139.34 g/mol
• Exact Mass: 1138.59
• IUPAC Name: [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC(OCc1ccccc1)C1COC(=O)O1.CCC(C)(C)C(=O)OCC1CCC2OC(=O)OC2C1.CCC(C)(C)C(=O)OCC1OC(=O)OC1CO.CCCCCC1OC(=O)OC1COC(=O)C(C)(C)CC
• InChI: InChI=1S/C18H24O6.C15H26O5.C14H22O5.C11H18O6/c1-4-18(2,3)16(19)22-11-14(15-12-23-17(20)24-15)21-10-13-8-6-5-7-9-13;1-5-7-8-9-11-12(20-14(17)19-11)10-18-13(16)15(3,4)6-2;1-4-14(2,3)12(15)17-8-9-5-6-10-11(7-9)19-13(16)18-10;1-4-11(2,3)9(13)15-6-8-7(5-12)16-10(14)17-8/h5-9,14-15H,4,10-12H2,1-3H3;11-12H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3;7-8,12H,4-6H2,1-3H3
• InChIKey: LJJKUOTVDKOLMJ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 276.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.34
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The IUPAC name of [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (CID 159368008) is [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

What is the SMILES notation for [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The canonical SMILES for [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(OCc1ccccc1)C1COC(=O)O1.CCC(C)(C)C(=O)OCC1CCC2OC(=O)OC2C1.CCC(C)(C)C(=O)OCC1OC(=O)OC1CO.CCCCCC1OC(=O)OC1COC(=O)C(C)(C)CC.

What is the InChIKey of [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

The InChIKey is LJJKUOTVDKOLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6.C15H26O5.C14H22O5.C11H18O6/c1-4-18(2,3)16(19)22-11-14(15-12-23-17(20)24-15)21-10-13-8-6-5-7-9-13;1-5-7-8-9-11-12(20-14(17)19-11)10-18-13(16)15(3,4)6-2;1-4-14(2,3)12(15)17-8-9-5-6-10-11(7-9)19-13(16)18-10;1-4-11(2,3)9(13)15-6-8-7(5-12)16-10(14)17-8/h5-9,14-15H,4,10-12H2,1-3H3;11-12H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3;7-8,12H,4-6H2,1-3H3.

What are the key properties of [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?

[5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 1139.34 g/mol, XLogP of 10.07, 25 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(hydroxymethyl)-2-oxo-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate;(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;[2-(2-oxo-1,3-dioxolan-4-yl)-2-phenylmethoxyethyl] 2,2-dimethylbutanoate;(2-oxo-5-pentyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159368008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).