(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid

C9H16O8 — CID 162965961

IUPAC(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid
SMILESC[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO)C(=O)O
InChIInChI=1S/C9H16O8/c1-3(8(13)14)16-7-4(2-10)17-9(15)6(12)5(7)11/h3-7,9-12,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1
InChIKeyVRALXRNJCAEGAU-GLPGPYIRSA-N
MW252.22 g/mol
LogP-2.72
Rot. Bonds4

About (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid

(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid (PubChem CID 162965961) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid
PubChem CID162965961
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid
SMILESC[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO)C(=O)O
InChIInChI=1S/C9H16O8/c1-3(8(13)14)16-7-4(2-10)17-9(15)6(12)5(7)11/h3-7,9-12,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1
InChIKeyVRALXRNJCAEGAU-GLPGPYIRSA-N
XLogP-2.72
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid (CID 162965961) is (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid is C[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO)C(=O)O.
What is the InChIKey of (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid?
The InChIKey is VRALXRNJCAEGAU-GLPGPYIRSA-N. The full InChI is InChI=1S/C9H16O8/c1-3(8(13)14)16-7-4(2-10)17-9(15)6(12)5(7)11/h3-7,9-12,15H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1.
What are the key properties of (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid?
(2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid has a molecular weight of 252.22 g/mol, XLogP of -2.72, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropanoic acid is sourced from PubChem (CID 162965961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).