benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate

C13H12O6 — CID 66727129

IUPACbenzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate
SMILESO=C(C[C@@H]1OC(=O)COC1=O)OCc1ccccc1
InChIInChI=1S/C13H12O6/c14-11(17-7-9-4-2-1-3-5-9)6-10-13(16)18-8-12(15)19-10/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyVWAYXWSPKXTQRQ-JTQLQIEISA-N
MW264.23 g/mol
LogP0.59
Rot. Bonds4

About benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate

benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate (PubChem CID 66727129) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate
PubChem CID66727129
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Namebenzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate
SMILESO=C(C[C@@H]1OC(=O)COC1=O)OCc1ccccc1
InChIInChI=1S/C13H12O6/c14-11(17-7-9-4-2-1-3-5-9)6-10-13(16)18-8-12(15)19-10/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyVWAYXWSPKXTQRQ-JTQLQIEISA-N
XLogP0.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
3-(benzylsulfanylmethyl)-1,4-dioxane-2,5-dione
CID 66726987
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]acetate
CID 154722542
benzyl 3-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]propanoate;5-O-benzyl 1-O-pentyl 2-[2-[2-(2-hydroxyacetyl)oxyacetyl]oxyacetyl]oxypentanedioate
CID 162258792
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl 2-[(3S)-3-amino-2-oxocyclopentyl]acetate;hydrochloride
CID 70023874
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
CID 70455479
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate (CID 66727129) is benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate is O=C(C[C@@H]1OC(=O)COC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The InChIKey is VWAYXWSPKXTQRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12O6/c14-11(17-7-9-4-2-1-3-5-9)6-10-13(16)18-8-12(15)19-10/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate?
benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate has a molecular weight of 264.23 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate is sourced from PubChem (CID 66727129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).