lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate

C9H13LiO6 — CID 155932139

IUPAClithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
SMILESCOC(=O)[C@@H]1OC(C)(C)O/C1=C(\[O-])OC.[Li+]
InChIInChI=1S/C9H14O6.Li/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4;/h5,11H,1-4H3;/q;+1/p-1/b8-6+;/t5-;/m1./s1
InChIKeyODTVYOYMKODMFD-DUOSGGMISA-M
MW224.14 g/mol
LogP-3.51
Rot. Bonds2

About lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate

lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate (PubChem CID 155932139) has the molecular formula C9H13LiO6 and a molecular weight of 224.14 g/mol. Its IUPAC name is lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate.

Molecular Properties

Compound Namelithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
PubChem CID155932139
Molecular FormulaC9H13LiO6
Molecular Weight224.14 g/mol
Exact Mass224.09
IUPAC Namelithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
SMILESCOC(=O)[C@@H]1OC(C)(C)O/C1=C(\[O-])OC.[Li+]
InChIInChI=1S/C9H14O6.Li/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4;/h5,11H,1-4H3;/q;+1/p-1/b8-6+;/t5-;/m1./s1
InChIKeyODTVYOYMKODMFD-DUOSGGMISA-M
XLogP-3.51
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
CID 135038220
(6aR)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 69405528
(6aS)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 118596448
2,2-Dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
CID 141159888
methyl (4R)-2,2-dimethyl-5-propa-1,2-dienyl-1,3-dioxolane-4-carboxylate
CID 142218799
(4-acetyloxy-2-oxo-3H-furan-3-yl) acetate
CID 145831786
3,4-diethoxy-3H-furan-2-one
CID 150170529
methyl (4S,5E)-5-[methoxy(trimethylsilyloxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10493728
propan-2-yl (4S,5E)-2,2-dimethyl-5-[propan-2-yloxy(trimethylsilyloxy)methylidene]-1,3-dioxolane-4-carboxylate
CID 10641341
methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 155932140

Frequently Asked Questions

What is the IUPAC name of lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate?
The IUPAC name of lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate (CID 155932139) is lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate.
What is the SMILES notation for lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate?
The canonical SMILES for lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate is COC(=O)[C@@H]1OC(C)(C)O/C1=C(\[O-])OC.[Li+].
What is the InChIKey of lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate?
The InChIKey is ODTVYOYMKODMFD-DUOSGGMISA-M. The full InChI is InChI=1S/C9H14O6.Li/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4;/h5,11H,1-4H3;/q;+1/p-1/b8-6+;/t5-;/m1./s1.
What are the key properties of lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate?
lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate has a molecular weight of 224.14 g/mol, XLogP of -3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate is sourced from PubChem (CID 155932139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).