(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

C13H18O5 — CID 59630383

IUPAC(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21
InChIInChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3
InChIKeyQGRKNUNJJSKEAM-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.90
Rot. Bonds3

About (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (PubChem CID 59630383) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
PubChem CID59630383
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21
InChIInChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3
InChIKeyQGRKNUNJJSKEAM-UHFFFAOYSA-N
XLogP0.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl pivalate
CID 4135980
Methyl (6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl carbonate
CID 3600595
exo-3,6-endo-Epoxy-4,5-epoxyhexahydrophthalic anhydride
CID 134062
4,7-Epoxy-1,3-benzodioxole-5,6-dicarboxylic acid, hexahydro-, (3a-alpha,4-beta,5-beta,6-beta,7-beta,7a-alpha)-
CID 176107
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
Methyl 4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 433715
Methyl 2,3-isopropylidenedioxy-7-oxabicyclo[2.2.1]heptane-6-carboxylate
CID 14293543
(1,3-dioxohexahydro-4,7-epoxy-2-benzofuran-4(1H)-yl)methyl acetate
CID 297175
Hexahydro-2,6-epoxyoxireno(f)isobenzofuran-3(1aH)-one
CID 20632532
3,3-Difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58100667
[3-Oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-(hydroxymethyl)-2-methylbutanoate
CID 58676276

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The IUPAC name of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (CID 59630383) is (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.
What is the SMILES notation for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The canonical SMILES for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC2OC1C1COC(=O)C21.
What is the InChIKey of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The InChIKey is QGRKNUNJJSKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3.
What are the key properties of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate has a molecular weight of 254.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is sourced from PubChem (CID 59630383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).