[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate

C24H44O5Si — CID 10646784

IUPAC[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@H](/C=C/[C@H]1COC(C)(C)O1)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O5Si/c1-10-11-12-13-21(29-30(8,9)23(3,4)5)16-14-20(27-19(2)25)15-17-22-18-26-24(6,7)28-22/h14-17,20-22H,10-13,18H2,1-9H3/b16-14+,17-15+/t20-,21-,22+/m1/s1
InChIKeyQRUZVPRMDKLPHL-CQWJAKNCSA-N
MW440.70 g/mol
LogP6.15
Rot. Bonds11

About [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate

[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate (PubChem CID 10646784) has the molecular formula C24H44O5Si and a molecular weight of 440.70 g/mol. Its IUPAC name is [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate
PubChem CID10646784
Molecular FormulaC24H44O5Si
Molecular Weight440.70 g/mol
Exact Mass440.30
IUPAC Name[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate
SMILESCCCCC[C@H](/C=C/[C@H](/C=C/[C@H]1COC(C)(C)O1)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O5Si/c1-10-11-12-13-21(29-30(8,9)23(3,4)5)16-14-20(27-19(2)25)15-17-22-18-26-24(6,7)28-22/h14-17,20-22H,10-13,18H2,1-9H3/b16-14+,17-15+/t20-,21-,22+/m1/s1
InChIKeyQRUZVPRMDKLPHL-CQWJAKNCSA-N
XLogP6.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 56.15
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 [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate with MolForge

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Related Compounds

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
[(2S,3E,5S,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-(2-trimethylsilylethoxymethoxy)trideca-3,6-dienyl] 2,2-dimethylpropanoate
CID 11455904
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (E)-5-[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
CID 46180491
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
CID 102146556
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate?
The IUPAC name of [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate (CID 10646784) is [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate.
What is the SMILES notation for [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate?
The canonical SMILES for [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate is CCCCC[C@H](/C=C/[C@H](/C=C/[C@H]1COC(C)(C)O1)OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate?
The InChIKey is QRUZVPRMDKLPHL-CQWJAKNCSA-N. The full InChI is InChI=1S/C24H44O5Si/c1-10-11-12-13-21(29-30(8,9)23(3,4)5)16-14-20(27-19(2)25)15-17-22-18-26-24(6,7)28-22/h14-17,20-22H,10-13,18H2,1-9H3/b16-14+,17-15+/t20-,21-,22+/m1/s1.
What are the key properties of [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate?
[(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate has a molecular weight of 440.70 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]undeca-1,4-dien-3-yl] acetate is sourced from PubChem (CID 10646784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).