tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane

C31H54O4Si — CID 11016757

IUPACtert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane
SMILESCO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@H](CC[C@@H](C)COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H54O4Si/c1-23(21-33-22-27-14-12-11-13-15-27)16-18-28(35-36(9,10)31(5,6)7)19-17-24(2)30-25(3)20-29(34-30)26(4)32-8/h11-15,17,19,23-26,28-30H,16,18,20-22H2,1-10H3/b19-17+/t23-,24+,25+,26+,28+,29-,30+/m1/s1
InChIKeyUDELXSGAORISPR-ROEWDUNNSA-N
MW518.86 g/mol
LogP8.03
Rot. Bonds14

About tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane

tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane (PubChem CID 11016757) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane
PubChem CID11016757
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Nametert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane
SMILESCO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@H](CC[C@@H](C)COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H54O4Si/c1-23(21-33-22-27-14-12-11-13-15-27)16-18-28(35-36(9,10)31(5,6)7)19-17-24(2)30-25(3)20-29(34-30)26(4)32-8/h11-15,17,19,23-26,28-30H,16,18,20-22H2,1-10H3/b19-17+/t23-,24+,25+,26+,28+,29-,30+/m1/s1
InChIKeyUDELXSGAORISPR-ROEWDUNNSA-N
XLogP8.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 58.03
H-Bond Donors ≤ 50
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

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methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane (CID 11016757) is tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane is CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@H](CC[C@@H](C)COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane?
The InChIKey is UDELXSGAORISPR-ROEWDUNNSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-23(21-33-22-27-14-12-11-13-15-27)16-18-28(35-36(9,10)31(5,6)7)19-17-24(2)30-25(3)20-29(34-30)26(4)32-8/h11-15,17,19,23-26,28-30H,16,18,20-22H2,1-10H3/b19-17+/t23-,24+,25+,26+,28+,29-,30+/m1/s1.
What are the key properties of tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane?
tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane has a molecular weight of 518.86 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 11016757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).