2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid

C8H8O8 — CID 151015112

IUPAC2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H8O8/c9-5(10)1-3-7(13)16-4(2-6(11)12)8(14)15-3/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyLWXITGFSKAEHEM-IMJSIDKUSA-N
MW232.14 g/mol
LogP-1.23
Rot. Bonds4

About 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid

2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid (PubChem CID 151015112) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
PubChem CID151015112
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)[C@H](CC(=O)O)OC1=O
InChIInChI=1S/C8H8O8/c9-5(10)1-3-7(13)16-4(2-6(11)12)8(14)15-3/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyLWXITGFSKAEHEM-IMJSIDKUSA-N
XLogP-1.23
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid (CID 151015112) is 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid is O=C(O)C[C@@H]1OC(=O)[C@H](CC(=O)O)OC1=O.
What is the InChIKey of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid?
The InChIKey is LWXITGFSKAEHEM-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H8O8/c9-5(10)1-3-7(13)16-4(2-6(11)12)8(14)15-3/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid?
2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid has a molecular weight of 232.14 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid is sourced from PubChem (CID 151015112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).