(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate

C14H20O6 — CID 156684603

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
SMILESCCC(C)(CCO)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H20O6/c1-3-14(2,4-5-15)13(17)20-10-8-6-7-9(18-8)11(10)19-12(7)16/h7-11,15H,3-6H2,1-2H3
InChIKeyALKIRTLRXJQECO-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.41
Rot. Bonds5

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate (PubChem CID 156684603) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
PubChem CID156684603
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
SMILESCCC(C)(CCO)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H20O6/c1-3-14(2,4-5-15)13(17)20-10-8-6-7-9(18-8)11(10)19-12(7)16/h7-11,15H,3-6H2,1-2H3
InChIKeyALKIRTLRXJQECO-UHFFFAOYSA-N
XLogP0.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91096944
tert-butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 165075647
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate (CID 156684603) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate is CCC(C)(CCO)C(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate?
The InChIKey is ALKIRTLRXJQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-14(2,4-5-15)13(17)20-10-8-6-7-9(18-8)11(10)19-12(7)16/h7-11,15H,3-6H2,1-2H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate has a molecular weight of 284.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 156684603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).