[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate

C12H16O8 — CID 14727492

IUPAC[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O8/c1-6(13)17-5-9-10(18-7(2)14)12(4,11(16)19-9)20-8(3)15/h9-10H,5H2,1-4H3/t9-,10-,12-/m1/s1
InChIKeyGZJIIZIUSQYOOT-CKYFFXLPSA-N
MW288.25 g/mol
LogP-0.27
Rot. Bonds4

About [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate

[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate (PubChem CID 14727492) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate
PubChem CID14727492
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O8/c1-6(13)17-5-9-10(18-7(2)14)12(4,11(16)19-9)20-8(3)15/h9-10H,5H2,1-4H3/t9-,10-,12-/m1/s1
InChIKeyGZJIIZIUSQYOOT-CKYFFXLPSA-N
XLogP-0.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acetyl Triethyl Citrate
CID 6504
Tripropyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
CID 222554
Dimethyl tetrahydro-5-oxofuran-2,3-dicarboxylate
CID 86018
Methyl 1,5-dioxaspiro[2.4]heptane-2-carboxylate
CID 65917797
dimethyl (2R,3S)-5-oxooxolane-2,3-dicarboxylate
CID 92274395
(4S,5R)-ethyl 5-((R)-2,2-diMethyl-1,3-dioxolan-4-yl)-4-Methyl-1,3,2-dioxathiolane-4-carboxylate 2,2-dioxide
CID 59227127
Dimethyl tetrahydrofurandicarboxylate
CID 123744712
Monoacetyldiglyceride
CID 129678935
1,2,3-Propanetricarboxylic acid, 2-(1,2-dioxopropoxy)-, 1,2,3-triethyl ester
CID 111813
Tris(1-methylethyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate
CID 3023502
[(2R,3R,4R)-4-fluoro-4-methyl-3-oxaldehydoyloxy-5-oxooxolan-2-yl]methyl 2-oxoacetate
CID 169299253
2-(Acetoxymethyl)-5-oxotetrahydrofuran-3,4-diyl diacetate
CID 536836

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate (CID 14727492) is [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is GZJIIZIUSQYOOT-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H16O8/c1-6(13)17-5-9-10(18-7(2)14)12(4,11(16)19-9)20-8(3)15/h9-10H,5H2,1-4H3/t9-,10-,12-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate?
[(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 288.25 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-diacetyloxy-4-methyl-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 14727492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).