3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate

C23H44O4Si — CID 178184688

IUPAC3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=CCCC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-10-11-12-15-19-20(27-28(8,9)23(5,6)7)17-18(26-19)14-13-16-25-21(24)22(2,3)4/h10,18-20H,1,11-17H2,2-9H3/t18-,19-,20-/m0/s1
InChIKeyKHSZAXYHMHFUGX-UFYCRDLUSA-N
MW412.69 g/mol
LogP6.26
Rot. Bonds10

About 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184688) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID178184688
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=CCCC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si/c1-10-11-12-15-19-20(27-28(8,9)23(5,6)7)17-18(26-19)14-13-16-25-21(24)22(2,3)4/h10,18-20H,1,11-17H2,2-9H3/t18-,19-,20-/m0/s1
InChIKeyKHSZAXYHMHFUGX-UFYCRDLUSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 56.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 11049545
3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 11258100
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 58083611
[1-[Tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 76662643
[(1R)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 11222860
[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate
CID 11418122
[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 101070904
2-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 101070905
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 101997847
[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 101997850
7-[Tert-butyl(dimethyl)silyl]oxydec-9-enyl propanoate
CID 102286143
4-[Tert-butyl(dimethyl)silyl]peroxytridec-1-en-6-yl 2,2-dimethylpropanoate
CID 102465937

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184688) is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate is C=CCCC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is KHSZAXYHMHFUGX-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-10-11-12-15-19-20(27-28(8,9)23(5,6)7)17-18(26-19)14-13-16-25-21(24)22(2,3)4/h10,18-20H,1,11-17H2,2-9H3/t18-,19-,20-/m0/s1.
What are the key properties of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 412.69 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pent-4-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).