[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane

C47H92O3S2Si3 — CID 46830438

IUPAC[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane
SMILESCCCCCCCCCCCCC[C@H](C[C@H](CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H92O3S2Si3/c1-17-18-19-20-21-22-23-24-25-26-27-29-42(49-54(13,14)45(5,6)7)38-43(50-55(15,16)46(8,9)10)39-47(51-36-28-37-52-47)35-34-40-30-32-41(33-31-40)48-53(11,12)44(2,3)4/h30-33,42-43H,17-29,34-39H2,1-16H3/t42-,43-/m1/s1
InChIKeyAPYSRUKEIAFLGY-OCQXTOTRSA-N
MW853.64 g/mol
LogP16.83
Rot. Bonds25

About [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane

[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane (PubChem CID 46830438) has the molecular formula C47H92O3S2Si3 and a molecular weight of 853.64 g/mol. Its IUPAC name is [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane
PubChem CID46830438
Molecular FormulaC47H92O3S2Si3
Molecular Weight853.64 g/mol
Exact Mass852.58
IUPAC Name[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane
SMILESCCCCCCCCCCCCC[C@H](C[C@H](CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H92O3S2Si3/c1-17-18-19-20-21-22-23-24-25-26-27-29-42(49-54(13,14)45(5,6)7)38-43(50-55(15,16)46(8,9)10)39-47(51-36-28-37-52-47)35-34-40-30-32-41(33-31-40)48-53(11,12)44(2,3)4/h30-33,42-43H,17-29,34-39H2,1-16H3/t42-,43-/m1/s1
InChIKeyAPYSRUKEIAFLGY-OCQXTOTRSA-N
XLogP16.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.64
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane (CID 46830438) is [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane is CCCCCCCCCCCCC[C@H](C[C@H](CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane?
The InChIKey is APYSRUKEIAFLGY-OCQXTOTRSA-N. The full InChI is InChI=1S/C47H92O3S2Si3/c1-17-18-19-20-21-22-23-24-25-26-27-29-42(49-54(13,14)45(5,6)7)38-43(50-55(15,16)46(8,9)10)39-47(51-36-28-37-52-47)35-34-40-30-32-41(33-31-40)48-53(11,12)44(2,3)4/h30-33,42-43H,17-29,34-39H2,1-16H3/t42-,43-/m1/s1.
What are the key properties of [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane?
[4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane has a molecular weight of 853.64 g/mol, XLogP of 16.83, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]heptadecyl]-1,3-dithian-2-yl]ethyl]phenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 46830438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).