oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate

C11H16O6 — CID 130226901

IUPACoxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate
SMILESCC1(C(=O)OCC2CCOC2)CCOC(=O)O1
InChIInChI=1S/C11H16O6/c1-11(3-5-15-10(13)17-11)9(12)16-7-8-2-4-14-6-8/h8H,2-7H2,1H3
InChIKeyWTEHOIAANSOUMW-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.88
Rot. Bonds3

About oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate

oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate (PubChem CID 130226901) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate
PubChem CID130226901
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameoxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate
SMILESCC1(C(=O)OCC2CCOC2)CCOC(=O)O1
InChIInChI=1S/C11H16O6/c1-11(3-5-15-10(13)17-11)9(12)16-7-8-2-4-14-6-8/h8H,2-7H2,1H3
InChIKeyWTEHOIAANSOUMW-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 115433872
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oxolan-3-ylmethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70823810
oxan-4-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309279
2-(oxolan-3-ylmethoxy)acetohydrazide
CID 63570032
oxan-4-ylmethyl carbamate
CID 134587773
oxolan-3-ylmethyl 3-(ethylamino)propanoate
CID 62329002
oxolan-3-ylmethyl 5-amino-2-methylpentanoate
CID 104686029
O-(oxolan-3-ylmethyl)hydroxylamine
CID 25137671
oxolan-3-ylmethyl 2-(5-sulfamoylthiophen-2-yl)acetate
CID 61235023
oxolan-3-ylmethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
CID 107018670
oxolan-3-ylmethyl (2R)-2-amino-2-phenylacetate
CID 54977387

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate (CID 130226901) is oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate is CC1(C(=O)OCC2CCOC2)CCOC(=O)O1.
What is the InChIKey of oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate?
The InChIKey is WTEHOIAANSOUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(3-5-15-10(13)17-11)9(12)16-7-8-2-4-14-6-8/h8H,2-7H2,1H3.
What are the key properties of oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate?
oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 4-methyl-2-oxo-1,3-dioxane-4-carboxylate is sourced from PubChem (CID 130226901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).