4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium

C75H130O8PSi5+ — CID 101451631

IUPAC4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium
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](CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C75H130O8PSi5/c1-25-35-47-62(79-85(21,22)73(14,15)16)56-59(11)57-67-71(82-88(29-5,30-6)31-7)69(81-87(26-2,27-3)28-4)61(13)70(77-67)72(83-89(32-8,33-9)34-10)75(76-20)58-68(80-86(23,24)74(17,18)19)60(12)66(78-75)54-45-46-55-84(63-48-39-36-40-49-63,64-50-41-37-42-51-64)65-52-43-38-44-53-65/h25,35-44,47-53,60-62,66-72H,1,11,26-34,45-46,54-58H2,2-10,12-24H3/q+1/b47-35+/t60-,61+,62-,66-,67-,68+,69-,70-,71+,72+,75-/m1/s1
InChIKeyQLLRESZLUKUMAX-BYXKVJRASA-N
MW1331.26 g/mol
LogP20.35
Rot. Bonds36

About 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium

4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium (PubChem CID 101451631) has the molecular formula C75H130O8PSi5+ and a molecular weight of 1331.26 g/mol. Its IUPAC name is 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium
PubChem CID101451631
Molecular FormulaC75H130O8PSi5+
Molecular Weight1331.26 g/mol
Exact Mass1329.83
IUPAC Name4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium
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](CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C75H130O8PSi5/c1-25-35-47-62(79-85(21,22)73(14,15)16)56-59(11)57-67-71(82-88(29-5,30-6)31-7)69(81-87(26-2,27-3)28-4)61(13)70(77-67)72(83-89(32-8,33-9)34-10)75(76-20)58-68(80-86(23,24)74(17,18)19)60(12)66(78-75)54-45-46-55-84(63-48-39-36-40-49-63,64-50-41-37-42-51-64)65-52-43-38-44-53-65/h25,35-44,47-53,60-62,66-72H,1,11,26-34,45-46,54-58H2,2-10,12-24H3/q+1/b47-35+/t60-,61+,62-,66-,67-,68+,69-,70-,71+,72+,75-/m1/s1
InChIKeyQLLRESZLUKUMAX-BYXKVJRASA-N
XLogP20.35
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.26
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium with MolForge

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Related Compounds

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(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
CID 11400599
tert-butyl-[(2R,4S,5S,6R)-2-methoxy-5-methyl-2-[(S)-[(1R,3R,4S,5R,6S)-4-methyl-5-triethylsilyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]-triethylsilyloxymethyl]-6-(4-phenylmethoxybutyl)oxan-4-yl]oxy-dimethylsilane
CID 11051088
(2R)-2-[(2S,4S,5S,6S)-6-[(2S,3E,6R,7E,9E)-10-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxydeca-3,7,9-trienyl]-2-methoxy-5-methyl-4-triethylsilyloxyoxan-2-yl]propan-1-ol
CID 102184922
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3S,4R,5R,6R)-6-[(4S,5E)-7-chloro-2-methylidene-4-trimethylsilyloxyocta-5,7-dienyl]-5-hydroxy-3-methyl-4-triethylsilyloxyoxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11378429
tert-butyl-[[(2R,3S,4S)-2-[(S)-[(2R,4S,5S,6R)-2-methoxy-5-methyl-4-trimethylsilyloxy-6-(4-trimethylsilyloxybutyl)oxan-2-yl]-trimethylsilyloxymethyl]-3-methyl-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 11273976
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-[(2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5R,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-[(4-methoxyphenyl)methoxy]methyl]-6-methoxy-3-methyloxan-2-yl]pent-1-enyl]-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 11701022
tert-butyl-[2-[(2R,3R,4R,5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-trimethylsilyloxyprop-2-enyl]-3-(4-methoxyphenoxy)-5-methyl-4-triethylsilyloxyoxan-2-yl]ethoxy]-diphenylsilane
CID 10509934
3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide
CID 126959591
tert-butyl-[(3E)-9-[tert-butyl(dimethyl)silyl]oxynona-1,3-dien-5-yl]oxy-diphenylsilane
CID 11364212
[(2S,3S,4S,5R,6S)-2-(3-acetyloxypropyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilylprop-2-enyl]oxan-3-yl] benzoate
CID 140867320
tert-butyl-dimethyl-[(1R,2E)-1-phenylpenta-2,4-dienoxy]silane
CID 100919695
tert-butyl-[1-[(3Z)-deca-1,3-dien-5-yl]oxy-4-methylpent-3-en-2-yl]oxy-dimethylsilane
CID 11696305

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium?
The IUPAC name of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium (CID 101451631) is 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium?
The canonical SMILES for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium 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](CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O2)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium?
The InChIKey is QLLRESZLUKUMAX-BYXKVJRASA-N. The full InChI is InChI=1S/C75H130O8PSi5/c1-25-35-47-62(79-85(21,22)73(14,15)16)56-59(11)57-67-71(82-88(29-5,30-6)31-7)69(81-87(26-2,27-3)28-4)61(13)70(77-67)72(83-89(32-8,33-9)34-10)75(76-20)58-68(80-86(23,24)74(17,18)19)60(12)66(78-75)54-45-46-55-84(63-48-39-36-40-49-63,64-50-41-37-42-51-64)65-52-43-38-44-53-65/h25,35-44,47-53,60-62,66-72H,1,11,26-34,45-46,54-58H2,2-10,12-24H3/q+1/b47-35+/t60-,61+,62-,66-,67-,68+,69-,70-,71+,72+,75-/m1/s1.
What are the key properties of 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium?
4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium has a molecular weight of 1331.26 g/mol, XLogP of 20.35, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(2R,3R,4R,5S,6R)-6-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylideneocta-5,7-dienyl]-3-methyl-4,5-bis(triethylsilyloxy)oxan-2-yl]-triethylsilyloxymethyl]-6-methoxy-3-methyloxan-2-yl]butyl-triphenylphosphanium is sourced from PubChem (CID 101451631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).