(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate

C11H19NO8 — CID 170850315

IUPAC(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(C)C(C(=O)O)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1
InChIKeyJAAURIOCOPGDLK-ICPASMAVSA-N
MW293.27 g/mol
LogP-4.25
Rot. Bonds4

About (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate

(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 170850315) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID170850315
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(C)C(C(=O)O)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1
InChIKeyJAAURIOCOPGDLK-ICPASMAVSA-N
XLogP-4.25
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-4.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

O-hexosyl-O-deoxyhexosyl sarcosine
CID 132427509
2-((2S,3R,4R,5S,6S)-6-Carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-2-(trimethylammonio)acetate
CID 139595524
1-[(2R,3S,4R,5S)-2,3,4,5,6-pentaacetyloxyhexanoyl]-azacyclooctadecane-2-carboxylic acid
CID 57679374
hexadecyl (3S,4R,5R,6R)-2-[dodecan-2-yl(methyl)amino]-3,4,5,6,7-pentahydroxyheptanoate
CID 88172139
[(2S,3R,4S,5R,6R)-2-acetyl-3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]-triethylazanium;phosphoric acid
CID 88355755
ethyl (2R)-3-hydroxy-2-[[2-hydroxy-2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetyl]amino]propanoate
CID 139475556
hexyl (3S,4R,5R,6R)-2-[ethyl(methyl)amino]-3,4,5,6,7-pentahydroxyheptanoate
CID 140390200
octyl (3S,4R,5R,6R)-2-[butan-2-yl(methyl)amino]-3,4,5,6,7-pentahydroxyheptanoate
CID 140390201
decyl (3S,4R,5R,6R)-2-[hexan-2-yl(methyl)amino]-3,4,5,6,7-pentahydroxyheptanoate
CID 140390202
tetradecyl (3S,4R,5R,6R)-2-[decan-2-yl(methyl)amino]-3,4,5,6,7-pentahydroxyheptanoate
CID 140391870
1-[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]-azacyclooctadecane-2-carboxylic acid
CID 140467819
decyl (3R,4R,5S,6R)-3-[hexan-2-yl(methyl)amino]-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 141024076

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate (CID 170850315) is (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate is C[N+](C)(C)C(C(=O)O)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is JAAURIOCOPGDLK-ICPASMAVSA-N. The full InChI is InChI=1S/C11H19NO8/c1-12(2,3)4(10(16)17)8-6(14)5(13)7(15)9(20-8)11(18)19/h4-9,13-15H,1-3H3,(H-,16,17,18,19)/t4?,5-,6-,7+,8+,9+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate?
(2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of -4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[carboxy-(trimethylazaniumyl)methyl]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 170850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).