tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane

C44H75O4PSi2 — CID 134898104

IUPACtert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@@H]([C@@H](C)/C=C\CC=P2(c3ccccc3)CCCCC2)[C@@H](C)C(C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H75O4PSi2/c1-35(23-19-22-32-49(30-20-16-21-31-49)40-24-17-15-18-25-40)42(46-34-38-26-28-39(45-10)29-27-38)37(3)41(48-51(13,14)44(7,8)9)33-36(2)47-50(11,12)43(4,5)6/h15,17-19,23-29,32,35-37,41-42H,16,20-22,30-31,33-34H2,1-14H3/b23-19-/t35-,36+,37-,41?,42-/m0/s1
InChIKeyZAJDGKCKNBLDIB-MSIXHPINSA-N
MW755.23 g/mol
LogP12.32
Rot. Bonds17

About tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane

tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane (PubChem CID 134898104) has the molecular formula C44H75O4PSi2 and a molecular weight of 755.23 g/mol. Its IUPAC name is tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane
PubChem CID134898104
Molecular FormulaC44H75O4PSi2
Molecular Weight755.23 g/mol
Exact Mass754.49
IUPAC Nametert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@@H]([C@@H](C)/C=C\CC=P2(c3ccccc3)CCCCC2)[C@@H](C)C(C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H75O4PSi2/c1-35(23-19-22-32-49(30-20-16-21-31-49)40-24-17-15-18-25-40)42(46-34-38-26-28-39(45-10)29-27-38)37(3)41(48-51(13,14)44(7,8)9)33-36(2)47-50(11,12)43(4,5)6/h15,17-19,23-29,32,35-37,41-42H,16,20-22,30-31,33-34H2,1-14H3/b23-19-/t35-,36+,37-,41?,42-/m0/s1
InChIKeyZAJDGKCKNBLDIB-MSIXHPINSA-N
XLogP12.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
CID 91501658
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 91306849
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
CID 86594393

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane (CID 134898104) is tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane is COc1ccc(CO[C@@H]([C@@H](C)/C=C\CC=P2(c3ccccc3)CCCCC2)[C@@H](C)C(C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane?
The InChIKey is ZAJDGKCKNBLDIB-MSIXHPINSA-N. The full InChI is InChI=1S/C44H75O4PSi2/c1-35(23-19-22-32-49(30-20-16-21-31-49)40-24-17-15-18-25-40)42(46-34-38-26-28-39(45-10)29-27-38)37(3)41(48-51(13,14)44(7,8)9)33-36(2)47-50(11,12)43(4,5)6/h15,17-19,23-29,32,35-37,41-42H,16,20-22,30-31,33-34H2,1-14H3/b23-19-/t35-,36+,37-,41?,42-/m0/s1.
What are the key properties of tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane has a molecular weight of 755.23 g/mol, XLogP of 12.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2R,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-11-(1-phenyl-1λ5-phosphinan-1-ylidene)undec-8-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134898104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).