[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

C16H24O6 — CID 70931651

IUPAC[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(O)OC1C3C2
InChIInChI=1S/C16H24O6/c1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12/h8-10,12-14,18H,4-7H2,1-3H3
InChIKeyOYGLBRJFLIKJRV-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.25
Rot. Bonds5

About [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 70931651) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID70931651
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(O)OC1C3C2
InChIInChI=1S/C16H24O6/c1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12/h8-10,12-14,18H,4-7H2,1-3H3
InChIKeyOYGLBRJFLIKJRV-UHFFFAOYSA-N
XLogP1.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 70931651) is [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(O)OC1C3C2.
What is the InChIKey of [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is OYGLBRJFLIKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12/h8-10,12-14,18H,4-7H2,1-3H3.
What are the key properties of [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 312.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70931651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).