2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid

C8H12O8 — CID 177377806

IUPAC2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid
SMILESO=C(O)C(C[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C8H12O8/c9-4-3(16-8(15)5(4)10)1-2(6(11)12)7(13)14/h2-5,8-10,15H,1H2,(H,11,12)(H,13,14)/t3-,4-,5-,8?/m1/s1
InChIKeyVJRNYXIOELZBPG-SHXFMUIJSA-N
MW236.18 g/mol
LogP-2.40
Rot. Bonds4

About 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid

2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid (PubChem CID 177377806) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid
PubChem CID177377806
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid
SMILESO=C(O)C(C[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C8H12O8/c9-4-3(16-8(15)5(4)10)1-2(6(11)12)7(13)14/h2-5,8-10,15H,1H2,(H,11,12)(H,13,14)/t3-,4-,5-,8?/m1/s1
InChIKeyVJRNYXIOELZBPG-SHXFMUIJSA-N
XLogP-2.40
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-2.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid (CID 177377806) is 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid is O=C(O)C(C[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid?
The InChIKey is VJRNYXIOELZBPG-SHXFMUIJSA-N. The full InChI is InChI=1S/C8H12O8/c9-4-3(16-8(15)5(4)10)1-2(6(11)12)7(13)14/h2-5,8-10,15H,1H2,(H,11,12)(H,13,14)/t3-,4-,5-,8?/m1/s1.
What are the key properties of 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid?
2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid has a molecular weight of 236.18 g/mol, XLogP of -2.40, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl]propanedioic acid is sourced from PubChem (CID 177377806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).