tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane

C27H44O2Si — CID 11212530

IUPACtert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
SMILESC=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOCc2ccccc2)C[C@H]1C(=C)C
InChIInChI=1S/C27H44O2Si/c1-10-27(7)19-25(29-30(8,9)26(4,5)6)23(18-24(27)21(2)3)16-17-28-20-22-14-12-11-13-15-22/h10-15,23-25H,1-2,16-20H2,3-9H3/t23-,24-,25+,27+/m0/s1
InChIKeyVZWUYYKDVGYEFB-AGBXIKQOSA-N
MW428.73 g/mol
LogP7.78
Rot. Bonds9

About tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane

tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane (PubChem CID 11212530) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
PubChem CID11212530
Molecular FormulaC27H44O2Si
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Nametert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
SMILESC=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOCc2ccccc2)C[C@H]1C(=C)C
InChIInChI=1S/C27H44O2Si/c1-10-27(7)19-25(29-30(8,9)26(4,5)6)23(18-24(27)21(2)3)16-17-28-20-22-14-12-11-13-15-22/h10-15,23-25H,1-2,16-20H2,3-9H3/t23-,24-,25+,27+/m0/s1
InChIKeyVZWUYYKDVGYEFB-AGBXIKQOSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
tert-butyl-dimethyl-[(2R,3R,6S)-4-methylidene-6-(2-phenylmethoxyethyl)-2-prop-2-enyloxan-3-yl]oxysilane
CID 102400011
tert-butyl-[(2R)-2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]-2-phenylmethoxyethoxy]-dimethylsilane
CID 71527283
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
CID 53375564
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methanol
CID 68839728
tert-butyl-[4-fluoro-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]oxy-dimethylsilane
CID 171837871
hydroxy-bis[(2-methylpropan-2-yl)oxy]-[(1R,2R)-2-(2-phenylmethoxyethyl)cyclopropyl]silane
CID 101497939

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane (CID 11212530) is tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane is C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOCc2ccccc2)C[C@H]1C(=C)C.
What is the InChIKey of tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane?
The InChIKey is VZWUYYKDVGYEFB-AGBXIKQOSA-N. The full InChI is InChI=1S/C27H44O2Si/c1-10-27(7)19-25(29-30(8,9)26(4,5)6)23(18-24(27)21(2)3)16-17-28-20-22-14-12-11-13-15-22/h10-15,23-25H,1-2,16-20H2,3-9H3/t23-,24-,25+,27+/m0/s1.
What are the key properties of tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane has a molecular weight of 428.73 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 11212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).