[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate

C25H50O4Si — CID 10863146

IUPAC[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(OC(C)=O)O1
InChIInChI=1S/C25H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(29-30(6,7)25(3,4)5)22-19-20-24(28-22)27-21(2)26/h22-24H,8-20H2,1-7H3/t22-,23-,24?/m0/s1
InChIKeyVELFAVAAXVACSE-NTZARQNWSA-N
MW442.76 g/mol
LogP7.76
Rot. Bonds15

About [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate

[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate (PubChem CID 10863146) has the molecular formula C25H50O4Si and a molecular weight of 442.76 g/mol. Its IUPAC name is [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate
PubChem CID10863146
Molecular FormulaC25H50O4Si
Molecular Weight442.76 g/mol
Exact Mass442.35
IUPAC Name[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate
SMILESCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(OC(C)=O)O1
InChIInChI=1S/C25H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(29-30(6,7)25(3,4)5)22-19-20-24(28-22)27-21(2)26/h22-24H,8-20H2,1-7H3/t22-,23-,24?/m0/s1
InChIKeyVELFAVAAXVACSE-NTZARQNWSA-N
XLogP7.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 102271844
[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-yl]methanol
CID 101359698
(15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-15-[tert-butyl(dimethyl)silyl]oxypentadecanoic acid
CID 10985839
(5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11488203
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
tert-butyl-[(1S)-1-[(2S,5S)-5-(furan-2-yl)oxolan-2-yl]pentoxy]-dimethylsilane
CID 11427742
(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10373426
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
tert-butyl-dimethyl-[1-(5-oxabicyclo[2.1.1]hexan-6-yloxy)hexadecan-7-yloxy]silane
CID 57257200

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate?
The IUPAC name of [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate (CID 10863146) is [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate.
What is the SMILES notation for [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate?
The canonical SMILES for [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate is CCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(OC(C)=O)O1.
What is the InChIKey of [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate?
The InChIKey is VELFAVAAXVACSE-NTZARQNWSA-N. The full InChI is InChI=1S/C25H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(29-30(6,7)25(3,4)5)22-19-20-24(28-22)27-21(2)26/h22-24H,8-20H2,1-7H3/t22-,23-,24?/m0/s1.
What are the key properties of [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate?
[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate has a molecular weight of 442.76 g/mol, XLogP of 7.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate is sourced from PubChem (CID 10863146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).