dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C24H40O12Si — CID 11124472

IUPACdimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C=O)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C24H40O12Si/c1-11-22(12-2)32-15(14-25)16(34-22)24(20(28)31-13-3,36-37(8,9)10)23(19(27)30-7)17(18(26)29-6)33-21(4,5)35-23/h14-17H,11-13H2,1-10H3/t15-,16+,17+,23+,24-/m0/s1
InChIKeyRKIUYSGDUMCINL-POCMPKHNSA-N
MW548.66 g/mol
LogP1.88
Rot. Bonds11

About dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 11124472) has the molecular formula C24H40O12Si and a molecular weight of 548.66 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID11124472
Molecular FormulaC24H40O12Si
Molecular Weight548.66 g/mol
Exact Mass548.23
IUPAC Namedimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C=O)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C24H40O12Si/c1-11-22(12-2)32-15(14-25)16(34-22)24(20(28)31-13-3,36-37(8,9)10)23(19(27)30-7)17(18(26)29-6)33-21(4,5)35-23/h14-17H,11-13H2,1-10H3/t15-,16+,17+,23+,24-/m0/s1
InChIKeyRKIUYSGDUMCINL-POCMPKHNSA-N
XLogP1.88
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate with MolForge

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Related Compounds

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 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 135077773
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
dimethyl (5R)-4-hydroxy-2,2-dimethyl-5-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932020
(4R,5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R)-5-oxooxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11024765
propan-2-yl 3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11113511
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
ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 11331733
trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 11464633
methyl (2S,3S,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2-carboxylate
CID 11762710
dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate
CID 11767301
methyl (4S,5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 15449429

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 11124472) is dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@](O[Si](C)(C)C)([C@@H]1OC(CC)(CC)O[C@H]1C=O)[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is RKIUYSGDUMCINL-POCMPKHNSA-N. The full InChI is InChI=1S/C24H40O12Si/c1-11-22(12-2)32-15(14-25)16(34-22)24(20(28)31-13-3,36-37(8,9)10)23(19(27)30-7)17(18(26)29-6)33-21(4,5)35-23/h14-17H,11-13H2,1-10H3/t15-,16+,17+,23+,24-/m0/s1.
What are the key properties of dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 548.66 g/mol, XLogP of 1.88, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 11124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).