tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate

C25H46O5Si — CID 87960242

IUPACtert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate
SMILESC=CC[C@H](C)[C@@H](O)C(C)C(=O)C(C)(C)C(=CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O5Si/c1-12-16-18(5)22(27)19(6)23(28)25(10,11)20(17-21(26)29-24(7,8)9)30-31(13-2,14-3)15-4/h12,17-19,22,27H,1,13-16H2,2-11H3/t18-,19?,22+/m0/s1
InChIKeyGYFNONJEXPFUDM-RAOLVUDRSA-N
MW454.72 g/mol
LogP6.04
Rot. Bonds13

About tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate

tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate (PubChem CID 87960242) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate.

Molecular Properties

Compound Nametert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate
PubChem CID87960242
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Nametert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate
SMILESC=CC[C@H](C)[C@@H](O)C(C)C(=O)C(C)(C)C(=CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C25H46O5Si/c1-12-16-18(5)22(27)19(6)23(28)25(10,11)20(17-21(26)29-24(7,8)9)30-31(13-2,14-3)15-4/h12,17-19,22,27H,1,13-16H2,2-11H3/t18-,19?,22+/m0/s1
InChIKeyGYFNONJEXPFUDM-RAOLVUDRSA-N
XLogP6.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate?
The IUPAC name of tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate (CID 87960242) is tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate.
What is the SMILES notation for tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate?
The canonical SMILES for tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate is C=CC[C@H](C)[C@@H](O)C(C)C(=O)C(C)(C)C(=CC(=O)OC(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate?
The InChIKey is GYFNONJEXPFUDM-RAOLVUDRSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-12-16-18(5)22(27)19(6)23(28)25(10,11)20(17-21(26)29-24(7,8)9)30-31(13-2,14-3)15-4/h12,17-19,22,27H,1,13-16H2,2-11H3/t18-,19?,22+/m0/s1.
What are the key properties of tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate?
tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate has a molecular weight of 454.72 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,8S)-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxyundeca-2,10-dienoate is sourced from PubChem (CID 87960242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).