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

C25H48O9Si — CID 67083448

IUPACdimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
SMILESCCCCCCC[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/C25H48O9Si/c1-11-12-13-14-15-16-17(34-35(9,10)23(2,3)4)18-20(33-24(5,6)32-18)25(29,22(28)31-8)19(26)21(27)30-7/h17-20,26,29H,11-16H2,1-10H3/t17-,18-,19-,20+,25+/m0/s1
InChIKeyFRYMDJIIHOTTHH-IFMYCSEXSA-N
MW520.74 g/mol
LogP3.70
Rot. Bonds13

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

dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate (PubChem CID 67083448) has the molecular formula C25H48O9Si and a molecular weight of 520.74 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
PubChem CID67083448
Molecular FormulaC25H48O9Si
Molecular Weight520.74 g/mol
Exact Mass520.31
IUPAC Namedimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
SMILESCCCCCCC[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/C25H48O9Si/c1-11-12-13-14-15-16-17(34-35(9,10)23(2,3)4)18-20(33-24(5,6)32-18)25(29,22(28)31-8)19(26)21(27)30-7/h17-20,26,29H,11-16H2,1-10H3/t17-,18-,19-,20+,25+/m0/s1
InChIKeyFRYMDJIIHOTTHH-IFMYCSEXSA-N
XLogP3.70
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The IUPAC name of dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate (CID 67083448) is dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate is CCCCCCC[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 (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
The InChIKey is FRYMDJIIHOTTHH-IFMYCSEXSA-N. The full InChI is InChI=1S/C25H48O9Si/c1-11-12-13-14-15-16-17(34-35(9,10)23(2,3)4)18-20(33-24(5,6)32-18)25(29,22(28)31-8)19(26)21(27)30-7/h17-20,26,29H,11-16H2,1-10H3/t17-,18-,19-,20+,25+/m0/s1.
What are the key properties of dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate?
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate has a molecular weight of 520.74 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate is sourced from PubChem (CID 67083448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).