[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate

C24H43IO3Si — CID 157022766

IUPAC[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate
SMILESC=CC[C@@H](C)CC[C@@H](CC(=O)O[C@@H](/C(C)=C/I)[C@@H](C)C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43IO3Si/c1-11-13-18(3)14-15-21(28-29(9,10)24(6,7)8)16-22(26)27-23(19(4)12-2)20(5)17-25/h11-12,17-19,21,23H,1-2,13-16H2,3-10H3/b20-17+/t18-,19+,21+,23-/m1/s1
InChIKeyYFOQBUIBERKJQK-AIYOAZPBSA-N
MW534.60 g/mol
LogP7.83
Rot. Bonds13

About [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate

[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate (PubChem CID 157022766) has the molecular formula C24H43IO3Si and a molecular weight of 534.60 g/mol. Its IUPAC name is [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate.

Molecular Properties

Compound Name[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate
PubChem CID157022766
Molecular FormulaC24H43IO3Si
Molecular Weight534.60 g/mol
Exact Mass534.20
IUPAC Name[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate
SMILESC=CC[C@@H](C)CC[C@@H](CC(=O)O[C@@H](/C(C)=C/I)[C@@H](C)C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43IO3Si/c1-11-13-18(3)14-15-21(28-29(9,10)24(6,7)8)16-22(26)27-23(19(4)12-2)20(5)17-25/h11-12,17-19,21,23H,1-2,13-16H2,3-10H3/b20-17+/t18-,19+,21+,23-/m1/s1
InChIKeyYFOQBUIBERKJQK-AIYOAZPBSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate with MolForge

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Related Compounds

Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate
CID 57177002
methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate
CID 58542627
[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 71492080
(1-Iodo-2,4-dimethylhexa-1,5-dien-3-yl) 3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 77992343
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-iodoethenyl]cyclopenten-1-yl]-2-methylhexanoate
CID 88022738
[(1E,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 89826613
(4R,7S,8R,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 101881870
[(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 123869885
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2S)-2-methylbutyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 140619951
(4R,7S,9Z,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 155758296
[(2S,3S,4Z,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] hydrogen carbonate
CID 156633763

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate?
The IUPAC name of [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate (CID 157022766) is [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate.
What is the SMILES notation for [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate?
The canonical SMILES for [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate is C=CC[C@@H](C)CC[C@@H](CC(=O)O[C@@H](/C(C)=C/I)[C@@H](C)C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate?
The InChIKey is YFOQBUIBERKJQK-AIYOAZPBSA-N. The full InChI is InChI=1S/C24H43IO3Si/c1-11-13-18(3)14-15-21(28-29(9,10)24(6,7)8)16-22(26)27-23(19(4)12-2)20(5)17-25/h11-12,17-19,21,23H,1-2,13-16H2,3-10H3/b20-17+/t18-,19+,21+,23-/m1/s1.
What are the key properties of [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate?
[(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate has a molecular weight of 534.60 g/mol, XLogP of 7.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate is sourced from PubChem (CID 157022766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).