[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate

C16H24O4 — CID 129082604

IUPAC[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3CC(C[C@@H]1C3)C(=O)O2
InChIInChI=1S/C16H24O4/c1-4-16(2,3)15(18)20-13-10-5-9-6-11(8-10)14(17)19-12(13)7-9/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13?/m0/s1
InChIKeyUQXUQNWABOTLDI-SLVBFOELSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds3

About [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate

[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate (PubChem CID 129082604) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
PubChem CID129082604
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3CC(C[C@@H]1C3)C(=O)O2
InChIInChI=1S/C16H24O4/c1-4-16(2,3)15(18)20-13-10-5-9-6-11(8-10)14(17)19-12(13)7-9/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13?/m0/s1
InChIKeyUQXUQNWABOTLDI-SLVBFOELSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate
CID 161239166
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
[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
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
CID 70331698
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
[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
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
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
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 88899227
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
CID 88899749
2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393676

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate (CID 129082604) is [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3CC(C[C@@H]1C3)C(=O)O2.
What is the InChIKey of [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is UQXUQNWABOTLDI-SLVBFOELSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-16(2,3)15(18)20-13-10-5-9-6-11(8-10)14(17)19-12(13)7-9/h9-13H,4-8H2,1-3H3/t9?,10-,11?,12?,13?/m0/s1.
What are the key properties of [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate?
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 129082604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).