(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol

C26H54O4Si3 — CID 10720617

IUPAC(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol
SMILESCC(C)(C)[Si](C)(C)OCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-20-16-18-22(27)23(30-33(14,15)26(7,8)9)19-17-21-29-32(12,13)25(4,5)6/h17,19,22-23,27H,20-21H2,1-15H3/b19-17+/t22-,23+/m0/s1
InChIKeyORYOLOKUGMVAOB-ABZSSTOSSA-N
MW514.97 g/mol
LogP7.34
Rot. Bonds9

About (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol

(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol (PubChem CID 10720617) has the molecular formula C26H54O4Si3 and a molecular weight of 514.97 g/mol. Its IUPAC name is (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol.

Molecular Properties

Compound Name(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol
PubChem CID10720617
Molecular FormulaC26H54O4Si3
Molecular Weight514.97 g/mol
Exact Mass514.33
IUPAC Name(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol
SMILESCC(C)(C)[Si](C)(C)OCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-20-16-18-22(27)23(30-33(14,15)26(7,8)9)19-17-21-29-32(12,13)25(4,5)6/h17,19,22-23,27H,20-21H2,1-15H3/b19-17+/t22-,23+/m0/s1
InChIKeyORYOLOKUGMVAOB-ABZSSTOSSA-N
XLogP7.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol?
The IUPAC name of (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol (CID 10720617) is (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol.
What is the SMILES notation for (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol?
The canonical SMILES for (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol is CC(C)(C)[Si](C)(C)OCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol?
The InChIKey is ORYOLOKUGMVAOB-ABZSSTOSSA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-20-16-18-22(27)23(30-33(14,15)26(7,8)9)19-17-21-29-32(12,13)25(4,5)6/h17,19,22-23,27H,20-21H2,1-15H3/b19-17+/t22-,23+/m0/s1.
What are the key properties of (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol?
(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol has a molecular weight of 514.97 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol is sourced from PubChem (CID 10720617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).