dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate

C21H40O9Si — CID 58409718

IUPACdimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C21H40O9Si/c1-11-12-13(30-31(9,10)19(2,3)4)14-16(29-20(5,6)28-14)21(25,18(24)27-8)15(22)17(23)26-7/h13-16,22,25H,11-12H2,1-10H3/t13-,14-,15+,16+,21-/m0/s1
InChIKeyPIWUQRUVXQHXDS-DWBYIURCSA-N
MW464.63 g/mol
LogP2.13
Rot. Bonds9

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

dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate (PubChem CID 58409718) has the molecular formula C21H40O9Si and a molecular weight of 464.63 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
PubChem CID58409718
Molecular FormulaC21H40O9Si
Molecular Weight464.63 g/mol
Exact Mass464.24
IUPAC Namedimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C21H40O9Si/c1-11-12-13(30-31(9,10)19(2,3)4)14-16(29-20(5,6)28-14)21(25,18(24)27-8)15(22)17(23)26-7/h13-16,22,25H,11-12H2,1-10H3/t13-,14-,15+,16+,21-/m0/s1
InChIKeyPIWUQRUVXQHXDS-DWBYIURCSA-N
XLogP2.13
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The IUPAC name of dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate (CID 58409718) is dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The InChIKey is PIWUQRUVXQHXDS-DWBYIURCSA-N. The full InChI is InChI=1S/C21H40O9Si/c1-11-12-13(30-31(9,10)19(2,3)4)14-16(29-20(5,6)28-14)21(25,18(24)27-8)15(22)17(23)26-7/h13-16,22,25H,11-12H2,1-10H3/t13-,14-,15+,16+,21-/m0/s1.
What are the key properties of dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate has a molecular weight of 464.63 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate is sourced from PubChem (CID 58409718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).