tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane

C51H103IO8Si5 — CID 11446143

IUPACtert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
SMILESC=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H103IO8Si5/c1-25-29-32-41(56-63(21,22)49(8,9)10)35-38(5)36-43-47(59-62(18,19)20)45(58-61(15,16)17)40(7)46(54-43)48(60-65(26-2,27-3)28-4)51(53-14)37-44(57-64(23,24)50(11,12)13)39(6)42(55-51)33-30-31-34-52/h25,29,32,39-48H,1,5,26-28,30-31,33-37H2,2-4,6-24H3/b32-29+/t39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,51+/m0/s1
InChIKeyVLPNVNOGZHSYRL-XBECFAGISA-N
MW1111.71 g/mol
LogP15.45
Rot. Bonds26

About tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane

tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane (PubChem CID 11446143) has the molecular formula C51H103IO8Si5 and a molecular weight of 1111.71 g/mol. Its IUPAC name is tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
PubChem CID11446143
Molecular FormulaC51H103IO8Si5
Molecular Weight1111.71 g/mol
Exact Mass1110.55
IUPAC Nametert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
SMILESC=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H103IO8Si5/c1-25-29-32-41(56-63(21,22)49(8,9)10)35-38(5)36-43-47(59-62(18,19)20)45(58-61(15,16)17)40(7)46(54-43)48(60-65(26-2,27-3)28-4)51(53-14)37-44(57-64(23,24)50(11,12)13)39(6)42(55-51)33-30-31-34-52/h25,29,32,39-48H,1,5,26-28,30-31,33-37H2,2-4,6-24H3/b32-29+/t39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,51+/m0/s1
InChIKeyVLPNVNOGZHSYRL-XBECFAGISA-N
XLogP15.45
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.71
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
CID 11468705
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
[(7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
CID 134982986
(4S,5R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 60090933
(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 90723115
(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 140473278
tert-butyl-[(1S,2E,4E,7R,8Z,10E)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenoxy]-dimethylsilane
CID 145782104
(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
CID 11205239
tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane
CID 11263168
(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol
CID 11286052
(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
CID 11320586

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane (CID 11446143) is tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane is C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?
The InChIKey is VLPNVNOGZHSYRL-XBECFAGISA-N. The full InChI is InChI=1S/C51H103IO8Si5/c1-25-29-32-41(56-63(21,22)49(8,9)10)35-38(5)36-43-47(59-62(18,19)20)45(58-61(15,16)17)40(7)46(54-43)48(60-65(26-2,27-3)28-4)51(53-14)37-44(57-64(23,24)50(11,12)13)39(6)42(55-51)33-30-31-34-52/h25,29,32,39-48H,1,5,26-28,30-31,33-37H2,2-4,6-24H3/b32-29+/t39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,51+/m0/s1.
What are the key properties of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?
tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane has a molecular weight of 1111.71 g/mol, XLogP of 15.45, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11446143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).