2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate

C23H41F3O5Si — CID 59916228

IUPAC2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C1[C@H](CCOC(=O)C(C)(C)C)O[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)[C@@H]1OC
InChIInChI=1S/C23H41F3O5Si/c1-15-16(13-14-29-20(27)21(2,3)4)30-17(19(15)28-8)11-12-18(23(24,25)26)31-32(9,10)22(5,6)7/h16-19H,1,11-14H2,2-10H3/t16-,17+,18?,19+/m0/s1
InChIKeyCLDSSUMJEUPRPH-GISIPNDBSA-N
MW482.66 g/mol
LogP6.04
Rot. Bonds9

About 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 59916228) has the molecular formula C23H41F3O5Si and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID59916228
Molecular FormulaC23H41F3O5Si
Molecular Weight482.66 g/mol
Exact Mass482.27
IUPAC Name2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC=C1[C@H](CCOC(=O)C(C)(C)C)O[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)[C@@H]1OC
InChIInChI=1S/C23H41F3O5Si/c1-15-16(13-14-29-20(27)21(2,3)4)30-17(19(15)28-8)11-12-18(23(24,25)26)31-32(9,10)22(5,6)7/h16-19H,1,11-14H2,2-10H3/t16-,17+,18?,19+/m0/s1
InChIKeyCLDSSUMJEUPRPH-GISIPNDBSA-N
XLogP6.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[5-[3-[Tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 22889256
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
[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916205
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 140867319
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhex-5-enyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438113
[(2R)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438125
[(2R,5S)-4-methylidene-5-(5-methyl-3-triethylsilyloxyhepta-5,6-dienyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 173655516

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 59916228) is 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate is C=C1[C@H](CCOC(=O)C(C)(C)C)O[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)[C@@H]1OC.
What is the InChIKey of 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is CLDSSUMJEUPRPH-GISIPNDBSA-N. The full InChI is InChI=1S/C23H41F3O5Si/c1-15-16(13-14-29-20(27)21(2,3)4)30-17(19(15)28-8)11-12-18(23(24,25)26)31-32(9,10)22(5,6)7/h16-19H,1,11-14H2,2-10H3/t16-,17+,18?,19+/m0/s1.
What are the key properties of 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 482.66 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).