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

C16H24O5 — CID 23518173

IUPAC(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(OC)(CC(C1)C(=O)O3)C2
InChIInChI=1S/C16H24O5/c1-4-10(2)13(17)21-16-6-11-5-15(9-16,19-3)7-12(8-16)20-14(11)18/h10-12H,4-9H2,1-3H3
InChIKeyHQGQOIOYWLWYSW-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.22
Rot. Bonds4

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

(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (PubChem CID 23518173) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
PubChem CID23518173
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(OC)(CC(C1)C(=O)O3)C2
InChIInChI=1S/C16H24O5/c1-4-10(2)13(17)21-16-6-11-5-15(9-16,19-3)7-12(8-16)20-14(11)18/h10-12H,4-9H2,1-3H3
InChIKeyHQGQOIOYWLWYSW-UHFFFAOYSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23531628
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate
CID 59349905
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
(2-ethyl-5-oxo-3-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546512

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The IUPAC name of (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (CID 23518173) is (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.
What is the SMILES notation for (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The canonical SMILES for (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(OC)(CC(C1)C(=O)O3)C2.
What is the InChIKey of (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
The InChIKey is HQGQOIOYWLWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-10(2)13(17)21-16-6-11-5-15(9-16,19-3)7-12(8-16)20-14(11)18/h10-12H,4-9H2,1-3H3.
What are the key properties of (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?
(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is sourced from PubChem (CID 23518173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).