[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane

C48H96O5Si3 — CID 11170381

IUPAC[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H](C/C=C(\C)C[C@H](C)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1
InChIInChI=1S/C48H96O5Si3/c1-20-56(21-2,22-3)53-44(40(7)34-38(5)35-41(8)45-36-42(9)50-48(51-45)30-24-25-31-48)29-28-37(4)33-39(6)43(52-55(18,19)47(13,14)15)27-23-26-32-49-54(16,17)46(10,11)12/h28,35,39-45H,20-27,29-34,36H2,1-19H3/b37-28+,38-35+/t39-,40-,41+,42+,43-,44+,45+/m0/s1
InChIKeyGPDCEHDXORJYHB-JNLGNODKSA-N
MW837.55 g/mol
LogP15.39
Rot. Bonds23

About [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane

[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane (PubChem CID 11170381) has the molecular formula C48H96O5Si3 and a molecular weight of 837.55 g/mol. Its IUPAC name is [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane
PubChem CID11170381
Molecular FormulaC48H96O5Si3
Molecular Weight837.55 g/mol
Exact Mass836.66
IUPAC Name[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H](C/C=C(\C)C[C@H](C)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1
InChIInChI=1S/C48H96O5Si3/c1-20-56(21-2,22-3)53-44(40(7)34-38(5)35-41(8)45-36-42(9)50-48(51-45)30-24-25-31-48)29-28-37(4)33-39(6)43(52-55(18,19)47(13,14)15)27-23-26-32-49-54(16,17)46(10,11)12/h28,35,39-45H,20-27,29-34,36H2,1-19H3/b37-28+,38-35+/t39-,40-,41+,42+,43-,44+,45+/m0/s1
InChIKeyGPDCEHDXORJYHB-JNLGNODKSA-N
XLogP15.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.55
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane?
The IUPAC name of [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane (CID 11170381) is [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane.
What is the SMILES notation for [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane?
The canonical SMILES for [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane is CC[Si](CC)(CC)O[C@H](C/C=C(\C)C[C@H](C)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C/[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1.
What is the InChIKey of [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane?
The InChIKey is GPDCEHDXORJYHB-JNLGNODKSA-N. The full InChI is InChI=1S/C48H96O5Si3/c1-20-56(21-2,22-3)53-44(40(7)34-38(5)35-41(8)45-36-42(9)50-48(51-45)30-24-25-31-48)29-28-37(4)33-39(6)43(52-55(18,19)47(13,14)15)27-23-26-32-49-54(16,17)46(10,11)12/h28,35,39-45H,20-27,29-34,36H2,1-19H3/b37-28+,38-35+/t39-,40-,41+,42+,43-,44+,45+/m0/s1.
What are the key properties of [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane?
[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane has a molecular weight of 837.55 g/mol, XLogP of 15.39, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-[(E,2S,6R)-4-methyl-6-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hept-4-en-2-yl]undec-3-enoxy]-triethylsilane is sourced from PubChem (CID 11170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).