2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

C9H16O9 — CID 141001139

IUPAC2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESCC(O)(C(=O)O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c1-8(16,7(14)15)9(17)6(13)5(12)4(11)3(2-10)18-9/h3-6,10-13,16-17H,2H2,1H3,(H,14,15)/t3-,4-,5+,6-,8?,9?/m1/s1
InChIKeyAJKFXYHZTODFMY-CRISGZQPSA-N
MW268.22 g/mol
LogP-4.02
Rot. Bonds3

About 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (PubChem CID 141001139) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
PubChem CID141001139
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESCC(O)(C(=O)O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O9/c1-8(16,7(14)15)9(17)6(13)5(12)4(11)3(2-10)18-9/h3-6,10-13,16-17H,2H2,1H3,(H,14,15)/t3-,4-,5+,6-,8?,9?/m1/s1
InChIKeyAJKFXYHZTODFMY-CRISGZQPSA-N
XLogP-4.02
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (CID 141001139) is 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is CC(O)(C(=O)O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is AJKFXYHZTODFMY-CRISGZQPSA-N. The full InChI is InChI=1S/C9H16O9/c1-8(16,7(14)15)9(17)6(13)5(12)4(11)3(2-10)18-9/h3-6,10-13,16-17H,2H2,1H3,(H,14,15)/t3-,4-,5+,6-,8?,9?/m1/s1.
What are the key properties of 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid has a molecular weight of 268.22 g/mol, XLogP of -4.02, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 141001139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).