(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol

C23H44O4Si2 — CID 71489439

IUPAC(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol
SMILESC[C@H]([C@@H](O)C#CCOC1CCCCO1)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-19(20(24)13-12-17-26-22-14-10-11-16-25-22)21(15-18-28(5,6)7)27-29(8,9)23(2,3)4/h15,18-22,24H,10-11,14,16-17H2,1-9H3/b18-15+/t19-,20+,21-,22?/m1/s1
InChIKeyXBQCRRBLRIQFTR-XXXJHGMDSA-N
MW440.77 g/mol
LogP5.35
Rot. Bonds8

About (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol

(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol (PubChem CID 71489439) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol.

Molecular Properties

Compound Name(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol
PubChem CID71489439
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Name(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol
SMILESC[C@H]([C@@H](O)C#CCOC1CCCCO1)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-19(20(24)13-12-17-26-22-14-10-11-16-25-22)21(15-18-28(5,6)7)27-29(8,9)23(2,3)4/h15,18-22,24H,10-11,14,16-17H2,1-9H3/b18-15+/t19-,20+,21-,22?/m1/s1
InChIKeyXBQCRRBLRIQFTR-XXXJHGMDSA-N
XLogP5.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol?
The IUPAC name of (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol (CID 71489439) is (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol.
What is the SMILES notation for (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol?
The canonical SMILES for (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol is C[C@H]([C@@H](O)C#CCOC1CCCCO1)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol?
The InChIKey is XBQCRRBLRIQFTR-XXXJHGMDSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-19(20(24)13-12-17-26-22-14-10-11-16-25-22)21(15-18-28(5,6)7)27-29(8,9)23(2,3)4/h15,18-22,24H,10-11,14,16-17H2,1-9H3/b18-15+/t19-,20+,21-,22?/m1/s1.
What are the key properties of (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol?
(E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol has a molecular weight of 440.77 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilyloct-7-en-2-yn-4-ol is sourced from PubChem (CID 71489439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).