(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol

C35H48O3Si — CID 59891823

IUPAC(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
SMILESC/C=C/[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48O3Si/c1-9-19-32(36)28(3)33(38-39(7,8)34(4,5)6)27(2)26-37-35(29-20-13-10-14-21-29,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h9-25,27-28,32-33,36H,26H2,1-8H3/b19-9+/t27-,28-,32+,33-/m0/s1
InChIKeyGYQYOBPCRRAJKW-QLXWPYRQSA-N
MW544.85 g/mol
LogP8.59
Rot. Bonds12

About (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol

(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol (PubChem CID 59891823) has the molecular formula C35H48O3Si and a molecular weight of 544.85 g/mol. Its IUPAC name is (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol.

Molecular Properties

Compound Name(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
PubChem CID59891823
Molecular FormulaC35H48O3Si
Molecular Weight544.85 g/mol
Exact Mass544.34
IUPAC Name(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
SMILESC/C=C/[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H48O3Si/c1-9-19-32(36)28(3)33(38-39(7,8)34(4,5)6)27(2)26-37-35(29-20-13-10-14-21-29,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h9-25,27-28,32-33,36H,26H2,1-8H3/b19-9+/t27-,28-,32+,33-/m0/s1
InChIKeyGYQYOBPCRRAJKW-QLXWPYRQSA-N
XLogP8.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol?
The IUPAC name of (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol (CID 59891823) is (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol.
What is the SMILES notation for (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol?
The canonical SMILES for (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol is C/C=C/[C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol?
The InChIKey is GYQYOBPCRRAJKW-QLXWPYRQSA-N. The full InChI is InChI=1S/C35H48O3Si/c1-9-19-32(36)28(3)33(38-39(7,8)34(4,5)6)27(2)26-37-35(29-20-13-10-14-21-29,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h9-25,27-28,32-33,36H,26H2,1-8H3/b19-9+/t27-,28-,32+,33-/m0/s1.
What are the key properties of (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol?
(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol has a molecular weight of 544.85 g/mol, XLogP of 8.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol is sourced from PubChem (CID 59891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).