methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate

C21H38O8Si — CID 11178343

IUPACmethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(9,10)29-14(11-13(22)18(23)24-8)16-17(28-21(6,7)27-16)15-12-25-20(4,5)26-15/h14-17H,11-12H2,1-10H3/t14-,15-,16-,17-/m1/s1
InChIKeyPNTWSBFDVXKFRC-QBPKDAKJSA-N
MW446.61 g/mol
LogP3.18
Rot. Bonds7

About methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate

methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate (PubChem CID 11178343) has the molecular formula C21H38O8Si and a molecular weight of 446.61 g/mol. Its IUPAC name is methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
PubChem CID11178343
Molecular FormulaC21H38O8Si
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Namemethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(9,10)29-14(11-13(22)18(23)24-8)16-17(28-21(6,7)27-16)15-12-25-20(4,5)26-15/h14-17H,11-12H2,1-10H3/t14-,15-,16-,17-/m1/s1
InChIKeyPNTWSBFDVXKFRC-QBPKDAKJSA-N
XLogP3.18
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate with MolForge

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Related Compounds

propan-2-yl (2S,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]propanoate
CID 134990997
ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate
CID 135023561
(3R,4R)-3,4-bis(triethylsilyloxy)-1,10-dioxaspiro[4.5]decan-2-one
CID 138983144
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The IUPAC name of methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate (CID 11178343) is methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate.
What is the SMILES notation for methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The canonical SMILES for methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-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]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
The InChIKey is PNTWSBFDVXKFRC-QBPKDAKJSA-N. The full InChI is InChI=1S/C21H38O8Si/c1-19(2,3)30(9,10)29-14(11-13(22)18(23)24-8)16-17(28-21(6,7)27-16)15-12-25-20(4,5)26-15/h14-17H,11-12H2,1-10H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate?
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate has a molecular weight of 446.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate is sourced from PubChem (CID 11178343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).