[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

C45H74O13 — CID 159166274

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (PubChem CID 159166274) has the molecular formula C45H74O13 and a molecular weight of 823.07 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
• PubChem CID: 159166274
• Molecular Formula: C45H74O13
• Molecular Weight: 823.07 g/mol
• Exact Mass: 822.51
• IUPAC Name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21
• InChI: InChI=1S/C18H30O7.C15H22O4.C12H22O2/c1-8-16(2,3)15(19)22-12-11(10-9-20-17(4,5)23-10)21-14-13(12)24-18(6,7)25-14;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h10-14H,8-9H2,1-7H3;8-12H,4-7H2,1-3H3;5-9H2,1-4H3
• InChIKey: KLCNJPKGXVGRPC-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.07
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?

The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (CID 159166274) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.CCC(C)(C)C(=O)OC1CC2CC1C1COC(=O)C21.

What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?

The InChIKey is KLCNJPKGXVGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7.C15H22O4.C12H22O2/c1-8-16(2,3)15(19)22-12-11(10-9-20-17(4,5)23-10)21-14-13(12)24-18(6,7)25-14;1-4-15(2,3)14(17)19-11-6-8-5-9(11)10-7-18-13(16)12(8)10;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h10-14H,8-9H2,1-7H3;8-12H,4-7H2,1-3H3;5-9H2,1-4H3.

What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate has a molecular weight of 823.07 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).