tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane

C29H47FO5Si — CID 88956909

IUPACtert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1C(OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47FO5Si/c1-12-13-25-27(34-29(7,8)33-25)26(32-19-22-14-16-23(31-9)17-15-22)24(30)18-20(2)21(3)35-36(10,11)28(4,5)6/h12,14-18,20-21,25-27H,1,13,19H2,2-11H3/b24-18+/t20-,21+,25+,26?,27+/m1/s1
InChIKeyDJFJMANXSIFZBI-OAKWNHEGSA-N
MW522.77 g/mol
LogP7.58
Rot. Bonds12

About tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane (PubChem CID 88956909) has the molecular formula C29H47FO5Si and a molecular weight of 522.77 g/mol. Its IUPAC name is tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane
PubChem CID88956909
Molecular FormulaC29H47FO5Si
Molecular Weight522.77 g/mol
Exact Mass522.32
IUPAC Nametert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1C(OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47FO5Si/c1-12-13-25-27(34-29(7,8)33-25)26(32-19-22-14-16-23(31-9)17-15-22)24(30)18-20(2)21(3)35-36(10,11)28(4,5)6/h12,14-18,20-21,25-27H,1,13,19H2,2-11H3/b24-18+/t20-,21+,25+,26?,27+/m1/s1
InChIKeyDJFJMANXSIFZBI-OAKWNHEGSA-N
XLogP7.58
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 89024991
2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 162117293
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158623694
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;methane
CID 159486819
[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-[(4-methoxyphenyl)methoxy]-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 91532861
2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid
CID 58160464
(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
CID 102512005
CID 59466586
CID 59466586
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 23624556
CID 59466919
CID 59466919
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 58750452

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane (CID 88956909) is tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane is C=CC[C@@H]1OC(C)(C)O[C@@H]1C(OCc1ccc(OC)cc1)/C(F)=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane?
The InChIKey is DJFJMANXSIFZBI-OAKWNHEGSA-N. The full InChI is InChI=1S/C29H47FO5Si/c1-12-13-25-27(34-29(7,8)33-25)26(32-19-22-14-16-23(31-9)17-15-22)24(30)18-20(2)21(3)35-36(10,11)28(4,5)6/h12,14-18,20-21,25-27H,1,13,19H2,2-11H3/b24-18+/t20-,21+,25+,26?,27+/m1/s1.
What are the key properties of tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane has a molecular weight of 522.77 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 88956909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).