lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate

C19H25LiO5 — CID 101046817

IUPAClithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
SMILESCC(C)(C)OC(=O)/C=C(\[O-])CC[C@@H]1O[C@@H]1COCc1ccccc1.[Li+]
InChIInChI=1S/C19H26O5.Li/c1-19(2,3)24-18(21)11-15(20)9-10-16-17(23-16)13-22-12-14-7-5-4-6-8-14;/h4-8,11,16-17,20H,9-10,12-13H2,1-3H3;/q;+1/p-1/b15-11-;/t16-,17+;/m0./s1
InChIKeyVDLVIIVDXJFXFP-CEAIDOTCSA-M
MW340.34 g/mol
LogP-0.66
Rot. Bonds8

About lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate

lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate (PubChem CID 101046817) has the molecular formula C19H25LiO5 and a molecular weight of 340.34 g/mol. Its IUPAC name is lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate.

Molecular Properties

Compound Namelithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
PubChem CID101046817
Molecular FormulaC19H25LiO5
Molecular Weight340.34 g/mol
Exact Mass340.19
IUPAC Namelithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
SMILESCC(C)(C)OC(=O)/C=C(\[O-])CC[C@@H]1O[C@@H]1COCc1ccccc1.[Li+]
InChIInChI=1S/C19H26O5.Li/c1-19(2,3)24-18(21)11-15(20)9-10-16-17(23-16)13-22-12-14-7-5-4-6-8-14;/h4-8,11,16-17,20H,9-10,12-13H2,1-3H3;/q;+1/p-1/b15-11-;/t16-,17+;/m0./s1
InChIKeyVDLVIIVDXJFXFP-CEAIDOTCSA-M
XLogP-0.66
TPSA71.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
CID 135049682
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
3-(phenylmethoxymethyl)oxirane-2-carboxamide
CID 10130485

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate?
The IUPAC name of lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate (CID 101046817) is lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate.
What is the SMILES notation for lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate?
The canonical SMILES for lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate is CC(C)(C)OC(=O)/C=C(\[O-])CC[C@@H]1O[C@@H]1COCc1ccccc1.[Li+].
What is the InChIKey of lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate?
The InChIKey is VDLVIIVDXJFXFP-CEAIDOTCSA-M. The full InChI is InChI=1S/C19H26O5.Li/c1-19(2,3)24-18(21)11-15(20)9-10-16-17(23-16)13-22-12-14-7-5-4-6-8-14;/h4-8,11,16-17,20H,9-10,12-13H2,1-3H3;/q;+1/p-1/b15-11-;/t16-,17+;/m0./s1.
What are the key properties of lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate?
lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate has a molecular weight of 340.34 g/mol, XLogP of -0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate is sourced from PubChem (CID 101046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).