(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate

C123H192O50 — CID 164965427

About (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate

(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate (PubChem CID 164965427) has the molecular formula C123H192O50 and a molecular weight of 2470.84 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
• PubChem CID: 164965427
• Molecular Formula: C123H192O50
• Molecular Weight: 2470.84 g/mol
• Exact Mass: 2469.25
• IUPAC Name: (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)C1COC(=O)O1.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(C4OC(=O)OC34)C21.CCC(C)(C)C(=O)OC1CC2CC1C1OC(=O)OC21.CCC(C)(C)C(=O)OC1CCC2OC(=O)OC2C1.CCC(C)(C)C(=O)OC1COC(=O)O1.CCC(C)(C)C(=O)OCC1CCOC(=O)O1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCCC(C)C1COC(=O)O1.CCC(C)(C)C(=O)OCCC1COC(=O)O1.CCC(C)(C)C(=O)OCCCC1COC(=O)O1
• InChI: InChI=1S/C19H26O5.C14H20O5.C13H20O5.C13H22O5.C12H20O5.3C11H18O5.C10H16O5.C9H14O5/c1-4-19(2,3)17(20)22-12-6-8-5-9(12)14-11-7-10(13(8)14)15-16(11)24-18(21)23-15;1-4-14(2,3)12(15)17-9-6-7-5-8(9)11-10(7)18-13(16)19-11;1-4-13(2,3)11(14)16-8-5-6-9-10(7-8)18-12(15)17-9;1-5-13(3,4)11(14)16-7-6-9(2)10-8-17-12(15)18-10;1-4-12(2,3)10(13)15-7-5-6-9-8-16-11(14)17-9;1-5-11(3,4)9(12)15-7(2)8-6-14-10(13)16-8;1-4-11(2,3)9(12)15-7-8-5-6-14-10(13)16-8;1-4-11(2,3)9(12)14-6-5-8-7-15-10(13)16-8;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-4-9(2,3)7(10)13-6-5-12-8(11)14-6/h8-16H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;9-10H,5-8H2,1-4H3;9H,4-8H2,1-3H3;7-8H,5-6H2,1-4H3;2*8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3
• InChIKey: CKLZTMMOLQEQLB-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 618.30 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 41
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2470.84
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?

The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate (CID 164965427) is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate.

What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?

The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C1COC(=O)O1.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(C4OC(=O)OC34)C21.CCC(C)(C)C(=O)OC1CC2CC1C1OC(=O)OC21.CCC(C)(C)C(=O)OC1CCC2OC(=O)OC2C1.CCC(C)(C)C(=O)OC1COC(=O)O1.CCC(C)(C)C(=O)OCC1CCOC(=O)O1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCCC(C)C1COC(=O)O1.CCC(C)(C)C(=O)OCCC1COC(=O)O1.CCC(C)(C)C(=O)OCCCC1COC(=O)O1.

What is the InChIKey of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?

The InChIKey is CKLZTMMOLQEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5.C14H20O5.C13H20O5.C13H22O5.C12H20O5.3C11H18O5.C10H16O5.C9H14O5/c1-4-19(2,3)17(20)22-12-6-8-5-9(12)14-11-7-10(13(8)14)15-16(11)24-18(21)23-15;1-4-14(2,3)12(15)17-9-6-7-5-8(9)11-10(7)18-13(16)19-11;1-4-13(2,3)11(14)16-8-5-6-9-10(7-8)18-12(15)17-9;1-5-13(3,4)11(14)16-7-6-9(2)10-8-17-12(15)18-10;1-4-12(2,3)10(13)15-7-5-6-9-8-16-11(14)17-9;1-5-11(3,4)9(12)15-7(2)8-6-14-10(13)16-8;1-4-11(2,3)9(12)15-7-8-5-6-14-10(13)16-8;1-4-11(2,3)9(12)14-6-5-8-7-15-10(13)16-8;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-4-9(2,3)7(10)13-6-5-12-8(11)14-6/h8-16H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;9-10H,5-8H2,1-4H3;9H,4-8H2,1-3H3;7-8H,5-6H2,1-4H3;2*8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3.

What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?

(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 2470.84 g/mol, XLogP of 21.30, 41 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxan-4-yl)methyl 2,2-dimethylbutanoate;(11-oxo-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(4-oxo-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)butyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl) 2,2-dimethylbutanoate;1-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;2-(2-oxo-1,3-dioxolan-4-yl)ethyl 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;3-(2-oxo-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 164965427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).