[(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

C34H61IO5Si — CID 140619951

IUPAC[(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
SMILESC=C[C@H](C)C(/C=C/I)OC(=O)CC1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CC2CCC[C@H](C[C@@H](C)CC)O2)O1
InChIInChI=1S/C34H61IO5Si/c1-11-26(9)18-28-14-13-15-29(37-28)19-30-20-32(40-41(23(3)4,24(5)6)25(7)8)21-31(38-30)22-34(36)39-33(16-17-35)27(10)12-2/h12,16-17,23-33H,2,11,13-15,18-22H2,1,3-10H3/b17-16+/t26-,27-,28+,29?,30-,31?,32+,33?/m0/s1
InChIKeyQMIMLAZSGSSZHH-WWJQWPAUSA-N
MW704.85 g/mol
LogP9.93
Rot. Bonds16

About [(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

[(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 (PubChem CID 140619951) has the molecular formula C34H61IO5Si and a molecular weight of 704.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140619951
Molecular FormulaC34H61IO5Si
Molecular Weight704.85 g/mol
Exact Mass704.33
IUPAC Name[(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
SMILESC=C[C@H](C)C(/C=C/I)OC(=O)CC1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CC2CCC[C@H](C[C@@H](C)CC)O2)O1
InChIInChI=1S/C34H61IO5Si/c1-11-26(9)18-28-14-13-15-29(37-28)19-30-20-32(40-41(23(3)4,24(5)6)25(7)8)21-31(38-30)22-34(36)39-33(16-17-35)27(10)12-2/h12,16-17,23-33H,2,11,13-15,18-22H2,1,3-10H3/b17-16+/t26-,27-,28+,29?,30-,31?,32+,33?/m0/s1
InChIKeyQMIMLAZSGSSZHH-WWJQWPAUSA-N
XLogP9.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(1S,3R,5R,7R,9R,13S,14S,15S)-9-[(E)-2-iodoethenyl]-3-methoxy-5,8,8,14-tetramethyl-15-tri(propan-2-yl)silyloxy-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-4,11-dione
CID 60153051
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
[(1E,3R,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(2S,4R,6S)-6-[[(2S,6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 135025100
(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
CID 11457090
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(4R,6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867422
[(1E,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(6S)-6-[[(6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 89867439
[(1E,3R,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(2S,4R,6R)-4-hydroxy-6-[[(2S,6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
CID 89869938
[(1E,3R,4S)-1-iodo-4-methylhexa-1,5-dien-3-yl] 2-[(2S,4R)-4-hydroxy-6-[[(2S,6R)-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
CID 117890542
[(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
[(2S,3S,4E,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] acetate
CID 158457691
[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoate
CID 162450844

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@H](C)C(/C=C/I)OC(=O)CC1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](CC2CCC[C@H](C[C@@H](C)CC)O2)O1.
What is the InChIKey of [(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?
The InChIKey is QMIMLAZSGSSZHH-WWJQWPAUSA-N. The full InChI is InChI=1S/C34H61IO5Si/c1-11-26(9)18-28-14-13-15-29(37-28)19-30-20-32(40-41(23(3)4,24(5)6)25(7)8)21-31(38-30)22-34(36)39-33(16-17-35)27(10)12-2/h12,16-17,23-33H,2,11,13-15,18-22H2,1,3-10H3/b17-16+/t26-,27-,28+,29?,30-,31?,32+,33?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 704.85 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140619951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).