[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate

C13H16O7 — CID 101348345

IUPAC[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1
InChIInChI=1S/C13H16O7/c1-7(14)17-9-6-5-8(18-9)13(4)10(15)19-12(2,3)20-11(13)16/h5-6,8-9H,1-4H3/t8-,9+/m0/s1
InChIKeyUJCJKFMYQXEXSH-DTWKUNHWSA-N
MW284.26 g/mol
LogP0.67
Rot. Bonds2

About [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate

[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate (PubChem CID 101348345) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
PubChem CID101348345
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1
InChIInChI=1S/C13H16O7/c1-7(14)17-9-6-5-8(18-9)13(4)10(15)19-12(2,3)20-11(13)16/h5-6,8-9H,1-4H3/t8-,9+/m0/s1
InChIKeyUJCJKFMYQXEXSH-DTWKUNHWSA-N
XLogP0.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate with MolForge

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Related Compounds

ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
CID 10039524
ethyl (Z)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
CID 10356522
dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 13403279
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid
CID 14739232
5-(1-Methoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355817
5-(1-Ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355820
methyl 3-(3,6-dihydro-2H-pyran-2-yloxy)-3-methylbutanoate
CID 53887664
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(Z)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10093213
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10093214
methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
CID 10265144

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The IUPAC name of [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate (CID 101348345) is [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate.
What is the SMILES notation for [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The canonical SMILES for [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1.
What is the InChIKey of [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The InChIKey is UJCJKFMYQXEXSH-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16O7/c1-7(14)17-9-6-5-8(18-9)13(4)10(15)19-12(2,3)20-11(13)16/h5-6,8-9H,1-4H3/t8-,9+/m0/s1.
What are the key properties of [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate has a molecular weight of 284.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate is sourced from PubChem (CID 101348345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).