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

C21H42O3Si — CID 89394336

IUPACtert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)COCC(C)C
InChIInChI=1S/C21H42O3Si/c1-12-19(22-9)20(24-25(10,11)21(6,7)8)18(5)13-17(4)15-23-14-16(2)3/h12-13,16,18-20H,1,14-15H2,2-11H3/b17-13-/t18-,19+,20+/m1/s1
InChIKeyCHEFBPDTXMUERQ-PYKSNXOHSA-N
MW370.65 g/mol
LogP5.83
Rot. Bonds11

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

tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane (PubChem CID 89394336) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane
PubChem CID89394336
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Nametert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)COCC(C)C
InChIInChI=1S/C21H42O3Si/c1-12-19(22-9)20(24-25(10,11)21(6,7)8)18(5)13-17(4)15-23-14-16(2)3/h12-13,16,18-20H,1,14-15H2,2-11H3/b17-13-/t18-,19+,20+/m1/s1
InChIKeyCHEFBPDTXMUERQ-PYKSNXOHSA-N
XLogP5.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane (CID 89394336) is tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)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-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane is C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)COCC(C)C.
What is the InChIKey of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane?
The InChIKey is CHEFBPDTXMUERQ-PYKSNXOHSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-12-19(22-9)20(24-25(10,11)21(6,7)8)18(5)13-17(4)15-23-14-16(2)3/h12-13,16,18-20H,1,14-15H2,2-11H3/b17-13-/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane has a molecular weight of 370.65 g/mol, XLogP of 5.83, 11 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-(2-methylpropoxy)octa-1,6-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 89394336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).