lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate

C20H33LiO2S2Si — CID 25208930

IUPAClithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate
SMILESCC(C)(C)[Si](C)(C)C1(C[C@@H]([O-])COCc2ccccc2)SCCCS1.[Li+]
InChIInChI=1S/C20H33O2S2Si.Li/c1-19(2,3)25(4,5)20(23-12-9-13-24-20)14-18(21)16-22-15-17-10-7-6-8-11-17;/h6-8,10-11,18H,9,12-16H2,1-5H3;/q-1;+1/t18-;/m1./s1
InChIKeyXQMYTLQSVZCREJ-GMUIIQOCSA-N
MW404.64 g/mol
LogP1.94
Rot. Bonds7

About lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate

lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate (PubChem CID 25208930) has the molecular formula C20H33LiO2S2Si and a molecular weight of 404.64 g/mol. Its IUPAC name is lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate.

Molecular Properties

Compound Namelithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate
PubChem CID25208930
Molecular FormulaC20H33LiO2S2Si
Molecular Weight404.64 g/mol
Exact Mass404.19
IUPAC Namelithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate
SMILESCC(C)(C)[Si](C)(C)C1(C[C@@H]([O-])COCc2ccccc2)SCCCS1.[Li+]
InChIInChI=1S/C20H33O2S2Si.Li/c1-19(2,3)25(4,5)20(23-12-9-13-24-20)14-18(21)16-22-15-17-10-7-6-8-11-17;/h6-8,10-11,18H,9,12-16H2,1-5H3;/q-1;+1/t18-;/m1./s1
InChIKeyXQMYTLQSVZCREJ-GMUIIQOCSA-N
XLogP1.94
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate with MolForge

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Launch Full Analysis

Related Compounds

(2-benzyl-1,3-dithian-2-yl)-[(2R)-2-methyl-3-phenylmethoxypropyl]-diphenylsilane
CID 11444288
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-hexyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
CID 101388834
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
2-fluorobutoxymethylbenzene
CID 121368179
2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 562617
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
2-[(2R)-2-methyl-3-phenylmethoxypropyl]-1,3-dithiane
CID 10517049
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate?
The IUPAC name of lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate (CID 25208930) is lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate.
What is the SMILES notation for lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate?
The canonical SMILES for lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate is CC(C)(C)[Si](C)(C)C1(C[C@@H]([O-])COCc2ccccc2)SCCCS1.[Li+].
What is the InChIKey of lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate?
The InChIKey is XQMYTLQSVZCREJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H33O2S2Si.Li/c1-19(2,3)25(4,5)20(23-12-9-13-24-20)14-18(21)16-22-15-17-10-7-6-8-11-17;/h6-8,10-11,18H,9,12-16H2,1-5H3;/q-1;+1/t18-;/m1./s1.
What are the key properties of lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate?
lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate has a molecular weight of 404.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-olate is sourced from PubChem (CID 25208930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).