tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane

C25H35FO4SeSi — CID 11071453

IUPACtert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2COC(F)[C@@H]([Se]c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H35FO4SeSi/c1-25(2,3)32(5,6)30-22-21(28-16-18-12-14-19(27-4)15-13-18)17-29-24(26)23(22)31-20-10-8-7-9-11-20/h7-15,21-24H,16-17H2,1-6H3/t21-,22+,23+,24?/m1/s1
InChIKeyZCRMLMKFJDDLQA-XDXUOVRZSA-N
MW525.60 g/mol
LogP5.11
Rot. Bonds8

About tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane

tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane (PubChem CID 11071453) has the molecular formula C25H35FO4SeSi and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
PubChem CID11071453
Molecular FormulaC25H35FO4SeSi
Molecular Weight525.60 g/mol
Exact Mass526.15
IUPAC Nametert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
SMILESCOc1ccc(CO[C@@H]2COC(F)[C@@H]([Se]c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H35FO4SeSi/c1-25(2,3)32(5,6)30-22-21(28-16-18-12-14-19(27-4)15-13-18)17-29-24(26)23(22)31-20-10-8-7-9-11-20/h7-15,21-24H,16-17H2,1-6H3/t21-,22+,23+,24?/m1/s1
InChIKeyZCRMLMKFJDDLQA-XDXUOVRZSA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Verimol H
CID 85266197
1-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]-4-[(4-methoxyphenyl)methoxy]benzene
CID 126512451
1-[2-(2-Fluoroethoxy)ethoxy]-4-[(4-methoxyphenyl)methoxy]benzene
CID 127025485
1-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-4-[(4-methoxyphenyl)methoxy]benzene
CID 127029566
Bis(4-tert-butyldimethylsiloxy)benzyl ether
CID 101834909
Silane, dimethyldi(4-methoxybenzyloxy)-
CID 11078110
[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl trifluoromethanesulfonate
CID 10952961
[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
CID 11227032
1-[[(2S)-3-fluoro-2-phenylmethoxypropoxy]methyl]-4-methoxybenzene
CID 134849354
[2,2-Difluoro-1,3-bis[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-trimethylsilane
CID 134931614
[[5,5-Dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane
CID 135033111
4,4'-((((2R,3R,4S)-3-(benzyloxy)-4-fluoro-4-(trifluoromethyl)hex-5-ene-1,2-diyl)bis(oxy))bis(methylene))bis(methoxybenzene)
CID 165415758

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane (CID 11071453) is tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane is COc1ccc(CO[C@@H]2COC(F)[C@@H]([Se]c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane?
The InChIKey is ZCRMLMKFJDDLQA-XDXUOVRZSA-N. The full InChI is InChI=1S/C25H35FO4SeSi/c1-25(2,3)32(5,6)30-22-21(28-16-18-12-14-19(27-4)15-13-18)17-29-24(26)23(22)31-20-10-8-7-9-11-20/h7-15,21-24H,16-17H2,1-6H3/t21-,22+,23+,24?/m1/s1.
What are the key properties of tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane?
tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane has a molecular weight of 525.60 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11071453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).