[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate

C11H14O7 — CID 102323954

IUPAC[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](COC(C)=O)C(=O)OC1=O
InChIInChI=1S/C11H14O7/c1-6(12)16-4-8-3-9(5-17-7(2)13)11(15)18-10(8)14/h8-9H,3-5H2,1-2H3/t8-,9+
InChIKeyWUFOAVQGOJBZRG-DTORHVGOSA-N
MW258.23 g/mol
LogP-0.18
Rot. Bonds4

About [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate

[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate (PubChem CID 102323954) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate
PubChem CID102323954
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](COC(C)=O)C(=O)OC1=O
InChIInChI=1S/C11H14O7/c1-6(12)16-4-8-3-9(5-17-7(2)13)11(15)18-10(8)14/h8-9H,3-5H2,1-2H3/t8-,9+
InChIKeyWUFOAVQGOJBZRG-DTORHVGOSA-N
XLogP-0.18
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Tetraethyl 1,1,3,3-propanetetracarboxylate
CID 220073
1,1,3-Propanetricarboxylic acid, 1,1,3-trimethyl ester
CID 74422
Diethyl 2,4-dimethylpentanedioate
CID 261498
Triethyl 2,2,4-pentanetricarboxylate
CID 295548
Methyl 4-oxooxane-3-carboxylate
CID 14666555
Diethyl 2-methylglutarate
CID 86764
Methyl oxane-3-carboxylate
CID 13082554
Methyl 3-methyl-4-oxooxane-3-carboxylate
CID 68819284
6-Oxooxane-3-carboxylic acid
CID 55303251
ethyl 3,4,5,6-tetrahydro-2-oxo-2H-pyran-3-carboxylate
CID 10261551
1,1-Diethyl 3-methyl propane-1,1,3-tricarboxylate
CID 220068
3-(Methoxymethyl)oxane-3-carboxylic acid
CID 105793609

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate?
The IUPAC name of [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate (CID 102323954) is [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate.
What is the SMILES notation for [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate?
The canonical SMILES for [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](COC(C)=O)C(=O)OC1=O.
What is the InChIKey of [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate?
The InChIKey is WUFOAVQGOJBZRG-DTORHVGOSA-N. The full InChI is InChI=1S/C11H14O7/c1-6(12)16-4-8-3-9(5-17-7(2)13)11(15)18-10(8)14/h8-9H,3-5H2,1-2H3/t8-,9+.
What are the key properties of [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate?
[(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate has a molecular weight of 258.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(acetyloxymethyl)-2,6-dioxooxan-3-yl]methyl acetate is sourced from PubChem (CID 102323954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).