[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate

C8H8O7 — CID 12731855

IUPAC[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)OC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m0/s1
InChIKeyXAKITKDHDMPGPW-WDSKDSINSA-N
MW216.14 g/mol
LogP-1.07
Rot. Bonds2

About [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate

[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate (PubChem CID 12731855) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
PubChem CID12731855
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)OC(=O)[C@H]1OC(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m0/s1
InChIKeyXAKITKDHDMPGPW-WDSKDSINSA-N
XLogP-1.07
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-1.07
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'}

Analyze [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+)-Diacetyl-L-tartaric anhydride
CID 513914
Diethyl oxirane-2,3-dicarboxylate
CID 12567702
2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate
CID 2733646
Succinic acid, 2,3-diethoxy-, diethyl ester
CID 96236
(2R,3S)-Dimethyl oxirane-2,3-dicarboxylate
CID 12567700
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
(+)-O-Acetyl-D-malic Anhydride
CID 9815264
(3S)-2,5-dioxooxolan-3-yl acetate
CID 11126528
2,5-Dioxooxolane-3,4-diyl diacetate
CID 95411
Dimethyl methoxysuccinate
CID 521058

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate (CID 12731855) is [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)OC(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The InChIKey is XAKITKDHDMPGPW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m0/s1.
What are the key properties of [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
[(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 216.14 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 12731855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).