(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid

C8H8O8 — CID 134892634

IUPAC(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESCC(=O)O[C@@]1(C(=O)O)CC(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C8H8O8/c1-3(9)16-8(7(13)14)2-4(10)15-5(8)6(11)12/h5H,2H2,1H3,(H,11,12)(H,13,14)/t5-,8+/m1/s1
InChIKeyHNMDINXKVVDDOF-XRGYYRRGSA-N
MW232.14 g/mol
LogP-1.23
Rot. Bonds3

About (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid

(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid (PubChem CID 134892634) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid
PubChem CID134892634
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESCC(=O)O[C@@]1(C(=O)O)CC(=O)O[C@@H]1C(=O)O
InChIInChI=1S/C8H8O8/c1-3(9)16-8(7(13)14)2-4(10)15-5(8)6(11)12/h5H,2H2,1H3,(H,11,12)(H,13,14)/t5-,8+/m1/s1
InChIKeyHNMDINXKVVDDOF-XRGYYRRGSA-N
XLogP-1.23
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid?
The IUPAC name of (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid (CID 134892634) is (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid is CC(=O)O[C@@]1(C(=O)O)CC(=O)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid?
The InChIKey is HNMDINXKVVDDOF-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H8O8/c1-3(9)16-8(7(13)14)2-4(10)15-5(8)6(11)12/h5H,2H2,1H3,(H,11,12)(H,13,14)/t5-,8+/m1/s1.
What are the key properties of (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid?
(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid has a molecular weight of 232.14 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid is sourced from PubChem (CID 134892634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).