lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate

C7H9LiO6 — CID 154575270

IUPAClithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](C(=O)[O-])CO1.[Li+]
InChIInChI=1S/C7H10O6.Li/c1-11-7(10)5-3-12-4(2-13-5)6(8)9;/h4-5H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyYAFXSOUQONSLPZ-JBUOLDKXSA-M
MW196.08 g/mol
LogP-5.30
Rot. Bonds2

About lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate

lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate (PubChem CID 154575270) has the molecular formula C7H9LiO6 and a molecular weight of 196.08 g/mol. Its IUPAC name is lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namelithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate
PubChem CID154575270
Molecular FormulaC7H9LiO6
Molecular Weight196.08 g/mol
Exact Mass196.06
IUPAC Namelithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](C(=O)[O-])CO1.[Li+]
InChIInChI=1S/C7H10O6.Li/c1-11-7(10)5-3-12-4(2-13-5)6(8)9;/h4-5H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,5+;/m1./s1
InChIKeyYAFXSOUQONSLPZ-JBUOLDKXSA-M
XLogP-5.30
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 5-5.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate?
The IUPAC name of lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate (CID 154575270) is lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate is COC(=O)[C@@H]1CO[C@@H](C(=O)[O-])CO1.[Li+].
What is the InChIKey of lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate?
The InChIKey is YAFXSOUQONSLPZ-JBUOLDKXSA-M. The full InChI is InChI=1S/C7H10O6.Li/c1-11-7(10)5-3-12-4(2-13-5)6(8)9;/h4-5H,2-3H2,1H3,(H,8,9);/q;+1/p-1/t4-,5+;/m1./s1.
What are the key properties of lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate?
lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate has a molecular weight of 196.08 g/mol, XLogP of -5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R,5S)-5-methoxycarbonyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 154575270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).