(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol

C18H38O2Si2 — CID 11416604

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol
SMILESCC(C)C[C@H](C[C@H](O)C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O2Si2/c1-15(2)13-17(20-22(9,10)18(3,4)5)14-16(19)11-12-21(6,7)8/h15-17,19H,13-14H2,1-10H3/t16-,17-/m1/s1
InChIKeyLYYHOIWOGZHAHO-IAGOWNOFSA-N
MW342.67 g/mol
LogP5.05
Rot. Bonds6

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol (PubChem CID 11416604) has the molecular formula C18H38O2Si2 and a molecular weight of 342.67 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol
PubChem CID11416604
Molecular FormulaC18H38O2Si2
Molecular Weight342.67 g/mol
Exact Mass342.24
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol
SMILESCC(C)C[C@H](C[C@H](O)C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O2Si2/c1-15(2)13-17(20-22(9,10)18(3,4)5)14-16(19)11-12-21(6,7)8/h15-17,19H,13-14H2,1-10H3/t16-,17-/m1/s1
InChIKeyLYYHOIWOGZHAHO-IAGOWNOFSA-N
XLogP5.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 102314561
(2S,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-ol
CID 101162769
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 15363416
(2S)-2-[tert-butyl(dimethyl)silyl]oxyocta-5,7-diyn-4-ol
CID 11747133
3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
CID 72827935
(3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 71561744
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-ynenitrile
CID 11087733
[(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohexa-1,5-diynyl]-trimethylsilane
CID 11628015
tert-butyl-(4,4-dimethyl-1-trimethylsilylhepta-1,6-diyn-3-yl)oxy-dimethylsilane
CID 10567903
1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenyl-5-trimethylsilylpent-4-yn-2-ol
CID 10667277
(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate
CID 10862764

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol (CID 11416604) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol is CC(C)C[C@H](C[C@H](O)C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol?
The InChIKey is LYYHOIWOGZHAHO-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H38O2Si2/c1-15(2)13-17(20-22(9,10)18(3,4)5)14-16(19)11-12-21(6,7)8/h15-17,19H,13-14H2,1-10H3/t16-,17-/m1/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol has a molecular weight of 342.67 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-trimethylsilyloct-1-yn-3-ol is sourced from PubChem (CID 11416604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).