benzyl 2-oxo-1,3-dioxane-4-carboxylate

C12H12O5 — CID 140663600

IUPACbenzyl 2-oxo-1,3-dioxane-4-carboxylate
SMILESO=C1OCCC(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C12H12O5/c13-11(10-6-7-15-12(14)17-10)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGPLMOVDABWZYFS-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds3

About benzyl 2-oxo-1,3-dioxane-4-carboxylate

benzyl 2-oxo-1,3-dioxane-4-carboxylate (PubChem CID 140663600) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is benzyl 2-oxo-1,3-dioxane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-1,3-dioxane-4-carboxylate
PubChem CID140663600
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namebenzyl 2-oxo-1,3-dioxane-4-carboxylate
SMILESO=C1OCCC(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C12H12O5/c13-11(10-6-7-15-12(14)17-10)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGPLMOVDABWZYFS-UHFFFAOYSA-N
XLogP1.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl dioxepane-3-carboxylate
CID 174990901
(4-chlorophenyl)methyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599628
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
CID 153035554
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-1,3-dioxane-4-carboxylate?
The IUPAC name of benzyl 2-oxo-1,3-dioxane-4-carboxylate (CID 140663600) is benzyl 2-oxo-1,3-dioxane-4-carboxylate.
What is the SMILES notation for benzyl 2-oxo-1,3-dioxane-4-carboxylate?
The canonical SMILES for benzyl 2-oxo-1,3-dioxane-4-carboxylate is O=C1OCCC(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-oxo-1,3-dioxane-4-carboxylate?
The InChIKey is GPLMOVDABWZYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-11(10-6-7-15-12(14)17-10)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 2-oxo-1,3-dioxane-4-carboxylate?
benzyl 2-oxo-1,3-dioxane-4-carboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-1,3-dioxane-4-carboxylate is sourced from PubChem (CID 140663600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).