ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C25H50O5Si — CID 102230656

IUPACethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si/c1-10-12-13-14-15-16-17-18-20(30-31(8,9)24(3,4)5)19-21-22(23(26)27-11-2)29-25(6,7)28-21/h20-22H,10-19H2,1-9H3/t20-,21+,22-/m1/s1
InChIKeyUAMPXMKWYVJYFR-BHIFYINESA-N
MW458.76 g/mol
LogP6.99
Rot. Bonds14

About ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 102230656) has the molecular formula C25H50O5Si and a molecular weight of 458.76 g/mol. Its IUPAC name is ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID102230656
Molecular FormulaC25H50O5Si
Molecular Weight458.76 g/mol
Exact Mass458.34
IUPAC Nameethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si/c1-10-12-13-14-15-16-17-18-20(30-31(8,9)24(3,4)5)19-21-22(23(26)27-11-2)29-25(6,7)28-21/h20-22H,10-19H2,1-9H3/t20-,21+,22-/m1/s1
InChIKeyUAMPXMKWYVJYFR-BHIFYINESA-N
XLogP6.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 102230656) is ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCCCCCCCC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is UAMPXMKWYVJYFR-BHIFYINESA-N. The full InChI is InChI=1S/C25H50O5Si/c1-10-12-13-14-15-16-17-18-20(30-31(8,9)24(3,4)5)19-21-22(23(26)27-11-2)29-25(6,7)28-21/h20-22H,10-19H2,1-9H3/t20-,21+,22-/m1/s1.
What are the key properties of ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 458.76 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 102230656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).