(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate

C10H18NO8- — CID 98042571

IUPAC(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
SMILESCN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7-,8+,9-/m1/s1
InChIKeyZQTHOIGMSJMBLM-BUJSFMDZSA-M
MW280.25 g/mol
LogP-4.72
Rot. Bonds8

About (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate

(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate (PubChem CID 98042571) has the molecular formula C10H18NO8- and a molecular weight of 280.25 g/mol. Its IUPAC name is (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate.

Molecular Properties

Compound Name(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
PubChem CID98042571
Molecular FormulaC10H18NO8-
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
SMILESCN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7-,8+,9-/m1/s1
InChIKeyZQTHOIGMSJMBLM-BUJSFMDZSA-M
XLogP-4.72
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 5-4.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate with MolForge

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Related Compounds

(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 71751459
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
CID 173362529
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 87553257
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate?
The IUPAC name of (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate (CID 98042571) is (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate.
What is the SMILES notation for (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate?
The canonical SMILES for (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate is CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate?
The InChIKey is ZQTHOIGMSJMBLM-BUJSFMDZSA-M. The full InChI is InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/t5-,7-,8+,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate?
(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate has a molecular weight of 280.25 g/mol, XLogP of -4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate is sourced from PubChem (CID 98042571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).