[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate

C22H41IO3Si — CID 177473709

IUPAC[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](OC(=O)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CI
InChIInChI=1S/C22H41IO3Si/c1-12-13-18(25-20(24)21(4,5)6)17(3)19(16(2)14-15-23)26-27(10,11)22(7,8)9/h12,14,17-19H,1,13,15H2,2-11H3/b16-14+/t17-,18-,19-/m0/s1
InChIKeySJZIXJOLCFYAPU-AUIFCJDBSA-N
MW508.56 g/mol
LogP6.93
Rot. Bonds9

About [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate

[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate (PubChem CID 177473709) has the molecular formula C22H41IO3Si and a molecular weight of 508.56 g/mol. Its IUPAC name is [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate
PubChem CID177473709
Molecular FormulaC22H41IO3Si
Molecular Weight508.56 g/mol
Exact Mass508.19
IUPAC Name[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](OC(=O)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CI
InChIInChI=1S/C22H41IO3Si/c1-12-13-18(25-20(24)21(4,5)6)17(3)19(16(2)14-15-23)26-27(10,11)22(7,8)9/h12,14,17-19H,1,13,15H2,2-11H3/b16-14+/t17-,18-,19-/m0/s1
InChIKeySJZIXJOLCFYAPU-AUIFCJDBSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-yl] acetate
CID 134831842
(4R,8S,9S,E)-8-((tert-butyldimethylsilyl)oxy)-6,9-dimethylundeca-6,10-dien-4-yl acetate
CID 163319751
[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate
CID 11039216
ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate
CID 25197607
[(3S,6E,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-10-propan-2-yltrideca-6,12-dienyl] 2,2-dimethylpropanoate
CID 71584366
[(E,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-en-3-yl] acetate
CID 101800845
[(3S,4E,7S,8E,10S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-13-iodo-7-methoxy-8,10-dimethyltrideca-4,8,12-trienyl] 2,2-dimethylpropanoate
CID 101802864
[(4S,5S,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate
CID 177564160

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate (CID 177473709) is [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate is C=CC[C@H](OC(=O)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/CI.
What is the InChIKey of [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate?
The InChIKey is SJZIXJOLCFYAPU-AUIFCJDBSA-N. The full InChI is InChI=1S/C22H41IO3Si/c1-12-13-18(25-20(24)21(4,5)6)17(3)19(16(2)14-15-23)26-27(10,11)22(7,8)9/h12,14,17-19H,1,13,15H2,2-11H3/b16-14+/t17-,18-,19-/m0/s1.
What are the key properties of [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate?
[(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate has a molecular weight of 508.56 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-1,7-dien-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177473709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).