tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane

C25H40O2Si — CID 11269593

IUPACtert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
SMILESC=C(O[Si](C)(C)C(C)(C)C)C1=CCCC[C@@]1(C)CCCOCc1ccccc1
InChIInChI=1S/C25H40O2Si/c1-21(27-28(6,7)24(2,3)4)23-16-11-12-17-25(23,5)18-13-19-26-20-22-14-9-8-10-15-22/h8-10,14-16H,1,11-13,17-20H2,2-7H3/t25-/m0/s1
InChIKeyUZSYJFAJWRMMNB-VWLOTQADSA-N
MW400.68 g/mol
LogP7.64
Rot. Bonds9

About tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane

tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane (PubChem CID 11269593) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
PubChem CID11269593
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Nametert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
SMILESC=C(O[Si](C)(C)C(C)(C)C)C1=CCCC[C@@]1(C)CCCOCc1ccccc1
InChIInChI=1S/C25H40O2Si/c1-21(27-28(6,7)24(2,3)4)23-16-11-12-17-25(23,5)18-13-19-26-20-22-14-9-8-10-15-22/h8-10,14-16H,1,11-13,17-20H2,2-7H3/t25-/m0/s1
InChIKeyUZSYJFAJWRMMNB-VWLOTQADSA-N
XLogP7.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
tert-butyl-dimethyl-[(E)-4-methylidene-7-phenylmethoxyhept-2-enoxy]silane
CID 134982966
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
[(1R,2R,5R,8aR)-1-(hydroxymethyl)-5-methyl-5-(3-phenylmethoxypropyl)-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7,8,8a-hexahydronaphthalen-2-yl]methanol
CID 10816674
(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol
CID 99772665
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(4S)-4,6-dimethyl-4-(3-phenylmethoxypropyl)-3H-chromen-2-one
CID 11846077

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane (CID 11269593) is tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane is C=C(O[Si](C)(C)C(C)(C)C)C1=CCCC[C@@]1(C)CCCOCc1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane?
The InChIKey is UZSYJFAJWRMMNB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-21(27-28(6,7)24(2,3)4)23-16-11-12-17-25(23,5)18-13-19-26-20-22-14-9-8-10-15-22/h8-10,14-16H,1,11-13,17-20H2,2-7H3/t25-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane?
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane has a molecular weight of 400.68 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane is sourced from PubChem (CID 11269593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).