2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate

C57H84O20 — CID 162078010

IUPAC2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCCOC(=O)COC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H28O8.C20H30O7.C17H26O5/c1-4-20(2,3)19(24)26-9-15(21)25-10-16(22)28-17-12-5-11-6-13(8-12)18(23)27-14(17)7-11;1-4-20(2,3)19(23)25-6-5-24-16(21)11-26-17-13-7-12-8-14(10-13)18(22)27-15(17)9-12;1-4-17(2,3)16(19)21-9-20-14-11-5-10-6-12(8-11)15(18)22-13(14)7-10/h11-14,17H,4-10H2,1-3H3;12-15,17H,4-11H2,1-3H3;10-14H,4-9H2,1-3H3
InChIKeyZBYPZICJRLLGPU-UHFFFAOYSA-N
MW1089.28 g/mol
LogP6.71
Rot. Bonds20

About 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate

2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 162078010) has the molecular formula C57H84O20 and a molecular weight of 1089.28 g/mol. Its IUPAC name is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
PubChem CID162078010
Molecular FormulaC57H84O20
Molecular Weight1089.28 g/mol
Exact Mass1088.56
IUPAC Name2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCCOC(=O)COC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H28O8.C20H30O7.C17H26O5/c1-4-20(2,3)19(24)26-9-15(21)25-10-16(22)28-17-12-5-11-6-13(8-12)18(23)27-14(17)7-11;1-4-20(2,3)19(23)25-6-5-24-16(21)11-26-17-13-7-12-8-14(10-13)18(22)27-15(17)9-12;1-4-17(2,3)16(19)21-9-20-14-11-5-10-6-12(8-11)15(18)22-13(14)7-10/h11-14,17H,4-10H2,1-3H3;12-15,17H,4-11H2,1-3H3;10-14H,4-9H2,1-3H3
InChIKeyZBYPZICJRLLGPU-UHFFFAOYSA-N
XLogP6.71
TPSA255.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.28
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 167629000
[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2,3,3-tetramethylbutanoate
CID 170181304
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
tert-butyl 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159468780
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 161133564
4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 164991481
1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
CID 121404214
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
4-butan-2-ylphenol;(5,7-dihydroxy-2-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 167706730

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate (CID 162078010) is 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCCOC(=O)COC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is ZBYPZICJRLLGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8.C20H30O7.C17H26O5/c1-4-20(2,3)19(24)26-9-15(21)25-10-16(22)28-17-12-5-11-6-13(8-12)18(23)27-14(17)7-11;1-4-20(2,3)19(23)25-6-5-24-16(21)11-26-17-13-7-12-8-14(10-13)18(22)27-15(17)9-12;1-4-17(2,3)16(19)21-9-20-14-11-5-10-6-12(8-11)15(18)22-13(14)7-10/h11-14,17H,4-10H2,1-3H3;12-15,17H,4-11H2,1-3H3;10-14H,4-9H2,1-3H3.
What are the key properties of 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 1089.28 g/mol, XLogP of 6.71, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162078010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).