tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane

C25H46O3SSi — CID 134875605

IUPACtert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
SMILESC/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](/C=C/SC)[C@@H]1C
InChIInChI=1S/C25H46O3SSi/c1-13-18(2)23(28-30(11,12)24(5,6)7)19(3)14-15-21-20(4)22(16-17-29-10)27-25(8,9)26-21/h13-17,19-23H,1-12H3/b15-14+,17-16+,18-13+/t19?,20-,21-,22+,23?/m1/s1
InChIKeyBGCTWBZZCOMKTL-WUYOLUKZSA-N
MW454.79 g/mol
LogP7.57
Rot. Bonds8

About tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane (PubChem CID 134875605) has the molecular formula C25H46O3SSi and a molecular weight of 454.79 g/mol. Its IUPAC name is tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
PubChem CID134875605
Molecular FormulaC25H46O3SSi
Molecular Weight454.79 g/mol
Exact Mass454.29
IUPAC Nametert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
SMILESC/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](/C=C/SC)[C@@H]1C
InChIInChI=1S/C25H46O3SSi/c1-13-18(2)23(28-30(11,12)24(5,6)7)19(3)14-15-21-20(4)22(16-17-29-10)27-25(8,9)26-21/h13-17,19-23H,1-12H3/b15-14+,17-16+,18-13+/t19?,20-,21-,22+,23?/m1/s1
InChIKeyBGCTWBZZCOMKTL-WUYOLUKZSA-N
XLogP7.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 57.57
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'}

Analyze tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane with MolForge

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Related Compounds

[(E,2S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863672
[(E,2S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863688

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane (CID 134875605) is tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane is C/C=C(\C)C(O[Si](C)(C)C(C)(C)C)C(C)/C=C/[C@H]1OC(C)(C)O[C@@H](/C=C/SC)[C@@H]1C.
What is the InChIKey of tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The InChIKey is BGCTWBZZCOMKTL-WUYOLUKZSA-N. The full InChI is InChI=1S/C25H46O3SSi/c1-13-18(2)23(28-30(11,12)24(5,6)7)19(3)14-15-21-20(4)22(16-17-29-10)27-25(8,9)26-21/h13-17,19-23H,1-12H3/b15-14+,17-16+,18-13+/t19?,20-,21-,22+,23?/m1/s1.
What are the key properties of tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane has a molecular weight of 454.79 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1E,5E)-3,5-dimethyl-1-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-methylsulfanylethenyl]-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 134875605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).