[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate

C9H12O7 — CID 46876836

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O7/c1-4(10)2-6(11)15-3-5-7(12)8(13)9(14)16-5/h5,7-8,12-13H,2-3H2,1H3/t5-,7-,8-/m1/s1
InChIKeyBTTJSUNZFWDQFY-LPBLVHEISA-N
MW232.19 g/mol
LogP-1.84
Rot. Bonds4

About [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate

[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate (PubChem CID 46876836) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate
PubChem CID46876836
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O7/c1-4(10)2-6(11)15-3-5-7(12)8(13)9(14)16-5/h5,7-8,12-13H,2-3H2,1H3/t5-,7-,8-/m1/s1
InChIKeyBTTJSUNZFWDQFY-LPBLVHEISA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate?
The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate (CID 46876836) is [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate is CC(=O)CC(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate?
The InChIKey is BTTJSUNZFWDQFY-LPBLVHEISA-N. The full InChI is InChI=1S/C9H12O7/c1-4(10)2-6(11)15-3-5-7(12)8(13)9(14)16-5/h5,7-8,12-13H,2-3H2,1H3/t5-,7-,8-/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate?
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate 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,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl 3-oxobutanoate is sourced from PubChem (CID 46876836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).