2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate

C6H8O8-2 — CID 146170827

IUPAC2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate
SMILESO=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3+/m0/s1
InChIKeyCQIRJDZGDXTXKF-STHAYSLISA-L
MW208.12 g/mol
LogP-6.07
Rot. Bonds5

About 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate

2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate (PubChem CID 146170827) has the molecular formula C6H8O8-2 and a molecular weight of 208.12 g/mol. Its IUPAC name is 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate.

Molecular Properties

Compound Name2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate
PubChem CID146170827
Molecular FormulaC6H8O8-2
Molecular Weight208.12 g/mol
Exact Mass208.02
IUPAC Name2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate
SMILESO=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3+/m0/s1
InChIKeyCQIRJDZGDXTXKF-STHAYSLISA-L
XLogP-6.07
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-6.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate?
The IUPAC name of 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate (CID 146170827) is 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate.
What is the SMILES notation for 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate?
The canonical SMILES for 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate is O=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@@H](O)CO.
What is the InChIKey of 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate?
The InChIKey is CQIRJDZGDXTXKF-STHAYSLISA-L. The full InChI is InChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3+/m0/s1.
What are the key properties of 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate?
2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate has a molecular weight of 208.12 g/mol, XLogP of -6.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]propanedioate is sourced from PubChem (CID 146170827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).