tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane

C23H42O4Si — CID 127054613

IUPACtert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane
SMILESC/C(=C\CC/C(=C\CC1OCCO1)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C23H42O4Si/c1-18(12-14-20-23(5,6)26-20)10-9-11-19(13-15-21-24-16-17-25-21)27-28(7,8)22(2,3)4/h10,13,20-21H,9,11-12,14-17H2,1-8H3/b18-10+,19-13+/t20-/m0/s1
InChIKeyHRVJUACGVORFLQ-OWNDRHNHSA-N
MW410.67 g/mol
LogP6.34
Rot. Bonds10

About tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane (PubChem CID 127054613) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane
PubChem CID127054613
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Nametert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane
SMILESC/C(=C\CC/C(=C\CC1OCCO1)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C23H42O4Si/c1-18(12-14-20-23(5,6)26-20)10-9-11-19(13-15-21-24-16-17-25-21)27-28(7,8)22(2,3)4/h10,13,20-21H,9,11-12,14-17H2,1-8H3/b18-10+,19-13+/t20-/m0/s1
InChIKeyHRVJUACGVORFLQ-OWNDRHNHSA-N
XLogP6.34
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-2-methyl-1,3-dioxolane
CID 134971317
tert-butyl-[2-[(2S,3R)-3-[(Z)-5-(1,3-dioxolan-2-yl)pent-2-enyl]oxiran-2-yl]ethoxy]-dimethylsilane
CID 10569346
tert-butyl-[(3E,7Z,11E,15E)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,12,16-trimethyl-18-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]octadeca-3,7,11,15-tetraen-7-yl]oxy-dimethylsilane
CID 11204329
[(Z)-6-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-4-(trimethylsilylmethyl)hex-3-enyl] acetate
CID 23241047
tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
CID 71623568
tert-butyl-[(3E,7E,11E,15E)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,12,16-trimethyl-18-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]octadeca-3,7,11,15-tetraen-7-yl]oxy-dimethylsilane
CID 101156453
tert-butyl-dimethyl-[(E,2R)-6-methyl-8-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]oct-5-en-2-yl]oxysilane
CID 132551502

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane (CID 127054613) is tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane is C/C(=C\CC/C(=C\CC1OCCO1)O[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C.
What is the InChIKey of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane?
The InChIKey is HRVJUACGVORFLQ-OWNDRHNHSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-18(12-14-20-23(5,6)26-20)10-9-11-19(13-15-21-24-16-17-25-21)27-28(7,8)22(2,3)4/h10,13,20-21H,9,11-12,14-17H2,1-8H3/b18-10+,19-13+/t20-/m0/s1.
What are the key properties of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane?
tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane has a molecular weight of 410.67 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-1-(1,3-dioxolan-2-yl)-7-methylnona-2,6-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 127054613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).