methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate

C16H30O6Si — CID 101161100

IUPACmethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30O6Si/c1-15(2,3)23(7,8)22-12(9-11(17)14(18)19-6)13-10-20-16(4,5)21-13/h12-13H,9-10H2,1-8H3/t12-,13+/m0/s1
InChIKeyKFNFHFMBPLUWSC-QWHCGFSZSA-N
MW346.50 g/mol
LogP2.66
Rot. Bonds6

About methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate

methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate (PubChem CID 101161100) has the molecular formula C16H30O6Si and a molecular weight of 346.50 g/mol. Its IUPAC name is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
PubChem CID101161100
Molecular FormulaC16H30O6Si
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30O6Si/c1-15(2,3)23(7,8)22-12(9-11(17)14(18)19-6)13-10-20-16(4,5)21-13/h12-13H,9-10H2,1-8H3/t12-,13+/m0/s1
InChIKeyKFNFHFMBPLUWSC-QWHCGFSZSA-N
XLogP2.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
Idonic acid, 2,3,5,6-tetrakis-O-(trimethylsilyl)-, lactone
CID 523382
Glucaric acid, 2,3,5-tris-O-(trimethylsilyl)-, gamma-lactone, 6-(trimethylsilyl) ester
CID 553475
(3aS,6R,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 14106432
(6R)-6-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 173787690
methyl (4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate
CID 10991203
(3R,4S,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11490601
3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 102368860
methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587266
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134839849
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate (CID 101161100) is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate.
What is the SMILES notation for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The canonical SMILES for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate is COC(=O)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The InChIKey is KFNFHFMBPLUWSC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H30O6Si/c1-15(2,3)23(7,8)22-12(9-11(17)14(18)19-6)13-10-20-16(4,5)21-13/h12-13H,9-10H2,1-8H3/t12-,13+/m0/s1.
What are the key properties of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate has a molecular weight of 346.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate is sourced from PubChem (CID 101161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).