6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one

C12H14O6 — CID 91423883

IUPAC6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one
SMILESO=C1CCCC(C2(C3CCC(=O)O3)CC(=O)O2)O1
InChIInChI=1S/C12H14O6/c13-9-3-1-2-7(16-9)12(6-11(15)18-12)8-4-5-10(14)17-8/h7-8H,1-6H2
InChIKeyWDXSBJYDNKBMPZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.47
Rot. Bonds2

About 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one

6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one (PubChem CID 91423883) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one.

Molecular Properties

Compound Name6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one
PubChem CID91423883
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one
SMILESO=C1CCCC(C2(C3CCC(=O)O3)CC(=O)O2)O1
InChIInChI=1S/C12H14O6/c13-9-3-1-2-7(16-9)12(6-11(15)18-12)8-4-5-10(14)17-8/h7-8H,1-6H2
InChIKeyWDXSBJYDNKBMPZ-UHFFFAOYSA-N
XLogP0.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-5-oxo-2-[(2R)-2,6,6-trimethyloxan-2-yl]oxolan-3-yl] 2,2,2-trifluoroacetate
CID 100945924
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
[4-(5-Oxooxolan-2-yl)oxan-4-yl] 2,2-dimethylbutanoate
CID 57554197
[4-(5-Oxooxolan-2-yl)oxan-4-yl] 2-methylbutanoate
CID 57554212
Methyl 3-methoxy-2-methyl-3-(2-methyl-5-oxooxolan-2-yl)propanoate
CID 57598301
[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
CID 58153190
ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 71088532
(3R,4S,5S,6R)-6-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 90305419
4-Methyl-5-[(4-oxooxetan-2-yl)methyl]oxolan-2-one
CID 129166769
[(5R,6R,7R)-6,7-diacetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
CID 134517744
[(5R,6S,7R,7aS)-6,7-diacetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
CID 139475821

Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one?
The IUPAC name of 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one (CID 91423883) is 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one.
What is the SMILES notation for 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one?
The canonical SMILES for 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one is O=C1CCCC(C2(C3CCC(=O)O3)CC(=O)O2)O1.
What is the InChIKey of 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one?
The InChIKey is WDXSBJYDNKBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-9-3-1-2-7(16-9)12(6-11(15)18-12)8-4-5-10(14)17-8/h7-8H,1-6H2.
What are the key properties of 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one?
6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one has a molecular weight of 254.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-(5-oxooxolan-2-yl)oxetan-2-yl]oxan-2-one is sourced from PubChem (CID 91423883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).