(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol

C36H50O4Si — CID 135008819

IUPAC(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
SMILESC/C(=C\[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H50O4Si/c1-27(34(37)29(3)24-39-26-31-17-11-8-12-18-31)23-28(2)35(38)30(4)25-40-41(36(5,6)7,32-19-13-9-14-20-32)33-21-15-10-16-22-33/h8-23,27,29-30,34-35,37-38H,24-26H2,1-7H3/b28-23+/t27-,29+,30+,34-,35?/m1/s1
InChIKeyJAZFKCWRUYWONA-SGLGLAHCSA-N
MW574.88 g/mol
LogP6.36
Rot. Bonds14

About (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol

(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol (PubChem CID 135008819) has the molecular formula C36H50O4Si and a molecular weight of 574.88 g/mol. Its IUPAC name is (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol.

Molecular Properties

Compound Name(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
PubChem CID135008819
Molecular FormulaC36H50O4Si
Molecular Weight574.88 g/mol
Exact Mass574.35
IUPAC Name(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
SMILESC/C(=C\[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H50O4Si/c1-27(34(37)29(3)24-39-26-31-17-11-8-12-18-31)23-28(2)35(38)30(4)25-40-41(36(5,6)7,32-19-13-9-14-20-32)33-21-15-10-16-22-33/h8-23,27,29-30,34-35,37-38H,24-26H2,1-7H3/b28-23+/t27-,29+,30+,34-,35?/m1/s1
InChIKeyJAZFKCWRUYWONA-SGLGLAHCSA-N
XLogP6.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 102175420
(E,2R,3S,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 135008817
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116

Frequently Asked Questions

What is the IUPAC name of (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol?
The IUPAC name of (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol (CID 135008819) is (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol.
What is the SMILES notation for (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol?
The canonical SMILES for (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol is C/C(=C\[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol?
The InChIKey is JAZFKCWRUYWONA-SGLGLAHCSA-N. The full InChI is InChI=1S/C36H50O4Si/c1-27(34(37)29(3)24-39-26-31-17-11-8-12-18-31)23-28(2)35(38)30(4)25-40-41(36(5,6)7,32-19-13-9-14-20-32)33-21-15-10-16-22-33/h8-23,27,29-30,34-35,37-38H,24-26H2,1-7H3/b28-23+/t27-,29+,30+,34-,35?/m1/s1.
What are the key properties of (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol?
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol has a molecular weight of 574.88 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol is sourced from PubChem (CID 135008819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).