tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane

C25H43F3O3Si — CID 140708869

IUPACtert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane
SMILESC=CCC/C(=C/COC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)C(F)(F)F
InChIInChI=1S/C25H43F3O3Si/c1-11-13-14-21(25(26,27)28)15-16-30-18-19(3)17-20(4)23(22(12-2)29-8)31-32(9,10)24(5,6)7/h11-12,15,17,20,22-23H,1-2,13-14,16,18H2,3-10H3/b19-17-,21-15-/t20-,22+,23+/m1/s1
InChIKeyZRWNFRVCCKLUKQ-OXQXMDQLSA-N
MW476.70 g/mol
LogP7.63
Rot. Bonds14

About tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane (PubChem CID 140708869) has the molecular formula C25H43F3O3Si and a molecular weight of 476.70 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane
PubChem CID140708869
Molecular FormulaC25H43F3O3Si
Molecular Weight476.70 g/mol
Exact Mass476.29
IUPAC Nametert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane
SMILESC=CCC/C(=C/COC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)C(F)(F)F
InChIInChI=1S/C25H43F3O3Si/c1-11-13-14-21(25(26,27)28)15-16-30-18-19(3)17-20(4)23(22(12-2)29-8)31-32(9,10)24(5,6)7/h11-12,15,17,20,22-23H,1-2,13-14,16,18H2,3-10H3/b19-17-,21-15-/t20-,22+,23+/m1/s1
InChIKeyZRWNFRVCCKLUKQ-OXQXMDQLSA-N
XLogP7.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane (CID 140708869) is tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane is C=CCC/C(=C/COC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)C(F)(F)F.
What is the InChIKey of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane?
The InChIKey is ZRWNFRVCCKLUKQ-OXQXMDQLSA-N. The full InChI is InChI=1S/C25H43F3O3Si/c1-11-13-14-21(25(26,27)28)15-16-30-18-19(3)17-20(4)23(22(12-2)29-8)31-32(9,10)24(5,6)7/h11-12,15,17,20,22-23H,1-2,13-14,16,18H2,3-10H3/b19-17-,21-15-/t20-,22+,23+/m1/s1.
What are the key properties of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane has a molecular weight of 476.70 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(2Z)-3-(trifluoromethyl)hepta-2,6-dienoxy]octa-1,6-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 140708869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).