lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid

C13H17LiO6 — CID 173426356

IUPAClithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.[H-].[Li+]
InChIInChI=1S/C13H16O6.Li.H/c1-6-2-3-7(13(17)18)4-8(6)12-11(16)10(15)9(14)5-19-12;;/h2-4,9-12,14-16H,5H2,1H3,(H,17,18);;/q;+1;-1/t9-,10+,11-,12+;;/m1../s1
InChIKeyXLXLYJRNBNFTGQ-KQDHQPAKSA-N
MW276.21 g/mol
LogP-3.04
Rot. Bonds2

About lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid

lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid (PubChem CID 173426356) has the molecular formula C13H17LiO6 and a molecular weight of 276.21 g/mol. Its IUPAC name is lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid.

Molecular Properties

Compound Namelithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid
PubChem CID173426356
Molecular FormulaC13H17LiO6
Molecular Weight276.21 g/mol
Exact Mass276.12
IUPAC Namelithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.[H-].[Li+]
InChIInChI=1S/C13H16O6.Li.H/c1-6-2-3-7(13(17)18)4-8(6)12-11(16)10(15)9(14)5-19-12;;/h2-4,9-12,14-16H,5H2,1H3,(H,17,18);;/q;+1;-1/t9-,10+,11-,12+;;/m1../s1
InChIKeyXLXLYJRNBNFTGQ-KQDHQPAKSA-N
XLogP-3.04
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid?
The IUPAC name of lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid (CID 173426356) is lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid.
What is the SMILES notation for lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid?
The canonical SMILES for lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid is Cc1ccc(C(=O)O)cc1[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.[H-].[Li+].
What is the InChIKey of lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid?
The InChIKey is XLXLYJRNBNFTGQ-KQDHQPAKSA-N. The full InChI is InChI=1S/C13H16O6.Li.H/c1-6-2-3-7(13(17)18)4-8(6)12-11(16)10(15)9(14)5-19-12;;/h2-4,9-12,14-16H,5H2,1H3,(H,17,18);;/q;+1;-1/t9-,10+,11-,12+;;/m1../s1.
What are the key properties of lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid?
lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid has a molecular weight of 276.21 g/mol, XLogP of -3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;4-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]benzoic acid is sourced from PubChem (CID 173426356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).