(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol

C21H46O4Si2 — CID 11058851

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol
SMILESC=C(C)C(O)[C@@H](C)[C@H](CCOCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-17(2)20(22)18(3)19(25-27(10,11)21(4,5)6)12-13-23-16-24-14-15-26(7,8)9/h18-20,22H,1,12-16H2,2-11H3/t18-,19-,20?/m0/s1
InChIKeyALWWOHXYJWCOQK-NFBCFJMWSA-N
MW418.77 g/mol
LogP5.67
Rot. Bonds13

About (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol (PubChem CID 11058851) has the molecular formula C21H46O4Si2 and a molecular weight of 418.77 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol
PubChem CID11058851
Molecular FormulaC21H46O4Si2
Molecular Weight418.77 g/mol
Exact Mass418.29
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol
SMILESC=C(C)C(O)[C@@H](C)[C@H](CCOCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-17(2)20(22)18(3)19(25-27(10,11)21(4,5)6)12-13-23-16-24-14-15-26(7,8)9/h18-20,22H,1,12-16H2,2-11H3/t18-,19-,20?/m0/s1
InChIKeyALWWOHXYJWCOQK-NFBCFJMWSA-N
XLogP5.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,6S,7S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9-dimethyl-2-(trimethylsilylmethyl)dec-1-en-4-ol
CID 162404500
(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-bis(methoxymethoxy)-2-methylhept-1-en-3-ol
CID 10001414
(3S,6R,7R,8R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6,8-dimethylnon-1-en-3-ol
CID 10642289
(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol
CID 10811988
(2S,3S)-3-(methoxymethoxy)-2-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]octan-1-ol
CID 11290064
(2R,6R,7R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-methylidene-2-(2-trimethylsilylethoxymethoxy)-7-trimethylsilyloxyoctan-3-ol
CID 11477929
(3R,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methylnon-8-en-3-ol
CID 11484799
(3S,4S,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-3,7-dimethyloct-1-en-4-ol
CID 46899843
(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol
CID 71733103
(E,4S)-4-methyl-1,2-bis(trimethylsilyl)-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol
CID 101503579
(4R,6S,7S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9-dimethyl-2-trimethylsilyldec-1-en-4-ol
CID 101579950
(3S,4R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,8-dimethyldec-9-en-1-ol
CID 132596000

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol?
The IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol (CID 11058851) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol is C=C(C)C(O)[C@@H](C)[C@H](CCOCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol?
The InChIKey is ALWWOHXYJWCOQK-NFBCFJMWSA-N. The full InChI is InChI=1S/C21H46O4Si2/c1-17(2)20(22)18(3)19(25-27(10,11)21(4,5)6)12-13-23-16-24-14-15-26(7,8)9/h18-20,22H,1,12-16H2,2-11H3/t18-,19-,20?/m0/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol has a molecular weight of 418.77 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-1-en-3-ol is sourced from PubChem (CID 11058851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).