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

C13H16O7 — CID 101348346

IUPAC[(2R,5R)-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+/m1/s1
InChIKeyUJCJKFMYQXEXSH-BDAKNGLRSA-N
MW284.26 g/mol
LogP0.67
Rot. Bonds2

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

[(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate (PubChem CID 101348346) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate.

Molecular Properties

Compound Name[(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
PubChem CID101348346
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(2R,5R)-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+/m1/s1
InChIKeyUJCJKFMYQXEXSH-BDAKNGLRSA-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'}

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Related Compounds

(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,6R)-6-acetyloxy-4-methyl-5-oxo-2H-pyran-2-yl] acetate
CID 90475426
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193
(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione
CID 132500466
2,5-dihydro-1,2-oxazol-5-yl acetate
CID 57174536
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
5-(2,6-difluorobenzoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 141238355

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The IUPAC name of [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate (CID 101348346) is [(2R,5R)-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 [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The canonical SMILES for [(2R,5R)-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 [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
The InChIKey is UJCJKFMYQXEXSH-BDAKNGLRSA-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+/m1/s1.
What are the key properties of [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate?
[(2R,5R)-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 [(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate is sourced from PubChem (CID 101348346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).