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

C21H40O7Si — CID 15449429

IUPACmethyl (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
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H40O7Si/c1-13(16-17(18(22)23-9)27-21(7,8)26-16)15(14-12-24-20(5,6)25-14)28-29(10,11)19(2,3)4/h13-17H,12H2,1-11H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyOOTNODZIRWDKFK-UTSKFRMZSA-N
MW432.63 g/mol
LogP3.86
Rot. Bonds6

About 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

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 (PubChem CID 15449429) has the molecular formula C21H40O7Si and a molecular weight of 432.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15449429
Molecular FormulaC21H40O7Si
Molecular Weight432.63 g/mol
Exact Mass432.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H40O7Si/c1-13(16-17(18(22)23-9)27-21(7,8)26-16)15(14-12-24-20(5,6)25-14)28-29(10,11)19(2,3)4/h13-17H,12H2,1-11H3/t13-,14+,15+,16+,17-/m0/s1
InChIKeyOOTNODZIRWDKFK-UTSKFRMZSA-N
XLogP3.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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 (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
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 134971288
methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 135012656
2,2:5,6-Di-O-isopropylidene-2-C-hydroxymethyl-D-glucono-1,4-lactone
CID 139067157
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
(2R,3aR,6aS)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6a-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 155934217
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
CID 170516649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is OOTNODZIRWDKFK-UTSKFRMZSA-N. The full InChI is InChI=1S/C21H40O7Si/c1-13(16-17(18(22)23-9)27-21(7,8)26-16)15(14-12-24-20(5,6)25-14)28-29(10,11)19(2,3)4/h13-17H,12H2,1-11H3/t13-,14+,15+,16+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.63 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).