[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate

C9H12O7 — CID 54208151

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate
SMILESCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C9H12O7/c1-2-5(12)15-8-6(13)9(14)16-7(8)4(11)3-10/h4,7-8,10-11H,2-3H2,1H3/t4-,7+,8?/m0/s1
InChIKeyPTZYXTVHLMEUAO-CNBJFDCFSA-N
MW232.19 g/mol
LogP-1.84
Rot. Bonds4

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate (PubChem CID 54208151) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate
PubChem CID54208151
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate
SMILESCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C9H12O7/c1-2-5(12)15-8-6(13)9(14)16-7(8)4(11)3-10/h4,7-8,10-11H,2-3H2,1H3/t4-,7+,8?/m0/s1
InChIKeyPTZYXTVHLMEUAO-CNBJFDCFSA-N
XLogP-1.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] (2R,3R)-2,3,4-trihydroxybutanoate
CID 54419445
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-silyloxyoxolane-2,3-dione
CID 123360045
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
CID 54319109
5-(1,2-dihydroxyethyl)-4-(3-ethoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 123865037
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
CID 90799333
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91383268
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-ethenoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91387421
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
CID 91363603
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 90972691
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
CID 90720159
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate (CID 54208151) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate is CCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate?
The InChIKey is PTZYXTVHLMEUAO-CNBJFDCFSA-N. The full InChI is InChI=1S/C9H12O7/c1-2-5(12)15-8-6(13)9(14)16-7(8)4(11)3-10/h4,7-8,10-11H,2-3H2,1H3/t4-,7+,8?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate has a molecular weight of 232.19 g/mol, XLogP of -1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate is sourced from PubChem (CID 54208151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).