[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate

C22H42O6Si — CID 11690528

IUPAC[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(=O)C(C)(C)C)OC
InChIInChI=1S/C22H42O6Si/c1-13-15-17(27-22(8,9)26-15)18(28-29(11,12)21(5,6)7)16(24-10)14-25-19(23)20(2,3)4/h13,15-18H,1,14H2,2-12H3/t15-,16+,17+,18+/m1/s1
InChIKeyMGLAVRKBMJXIEC-OWSLCNJRSA-N
MW430.66 g/mol
LogP4.69
Rot. Bonds8

About [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate

[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate (PubChem CID 11690528) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate
PubChem CID11690528
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(=O)C(C)(C)C)OC
InChIInChI=1S/C22H42O6Si/c1-13-15-17(27-22(8,9)26-15)18(28-29(11,12)21(5,6)7)16(24-10)14-25-19(23)20(2,3)4/h13,15-18H,1,14H2,2-12H3/t15-,16+,17+,18+/m1/s1
InChIKeyMGLAVRKBMJXIEC-OWSLCNJRSA-N
XLogP4.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
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
5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid
CID 11211251
[(2S)-pent-4-en-2-yl] 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoate
CID 11282371
[(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
[(4S)-4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy-triethylsilane
CID 89372030
[(4S)-4-[(4R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxy-triethylsilane
CID 140518053
[(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 [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate (CID 11690528) is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate is C=C[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(=O)C(C)(C)C)OC.
What is the InChIKey of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate?
The InChIKey is MGLAVRKBMJXIEC-OWSLCNJRSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-13-15-17(27-22(8,9)26-15)18(28-29(11,12)21(5,6)7)16(24-10)14-25-19(23)20(2,3)4/h13,15-18H,1,14H2,2-12H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate?
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate has a molecular weight of 430.66 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).