[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane

C28H62O3Si4 — CID 101228908

IUPAC[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H62O3Si4/c1-18-35(19-2,20-3)31-26(24(4)29-33(14,15)27(5,6)7)23-25(21-22-32(11,12)13)30-34(16,17)28(8,9)10/h24-26H,18-20,23H2,1-17H3/t24-,25+,26+/m0/s1
InChIKeyFRUYXAPTGADMHQ-JIMJEQGWSA-N
MW559.15 g/mol
LogP9.45
Rot. Bonds12

About [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane

[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane (PubChem CID 101228908) has the molecular formula C28H62O3Si4 and a molecular weight of 559.15 g/mol. Its IUPAC name is [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane
PubChem CID101228908
Molecular FormulaC28H62O3Si4
Molecular Weight559.15 g/mol
Exact Mass558.38
IUPAC Name[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H62O3Si4/c1-18-35(19-2,20-3)31-26(24(4)29-33(14,15)27(5,6)7)23-25(21-22-32(11,12)13)30-34(16,17)28(8,9)10/h24-26H,18-20,23H2,1-17H3/t24-,25+,26+/m0/s1
InChIKeyFRUYXAPTGADMHQ-JIMJEQGWSA-N
XLogP9.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.15
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-triethylsilyloxy-1-trimethylsilylhept-1-yn-3-ol
CID 11305351
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11339911
[(2S,3R,5S)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-3-yl]oxy-triethylsilane
CID 11420371
(5R,6S,7S)-5-ethyl-6-((ethyldimethylsilyl)oxy)-3,3,7,9,9-pentamethyl-4,8-dioxa-3,9-disilaundecane
CID 91758702
(5S,6R,7R,8S)-6,7-bis((ethyldimethylsilyl)oxy)-3,3,5,8,10,10-hexamethyl-4,9-dioxa-3,10-disiladodecane
CID 91758712
Tetrakis(ethyldimethylsilyl)-1,6-dideoxygalactitol
CID 91758718
Tetrakis(ethyldimethylsilyl)-1,6-dideoxysorbitol
CID 91758720
(5S,6R)-6-((ethyldimethylsilyl)oxy)-3,3,9,9-tetramethyl-5-propyl-4,8-dioxa-3,9-disilaundecane
CID 91758721
(5R,6R,7R)-5-ethyl-6-((ethyldimethylsilyl)oxy)-3,3,7,9,9-pentamethyl-4,8-dioxa-3,9-disilaundecane
CID 91758722
(5R,6R,7S,8S)-6,7-bis((ethyldimethylsilyl)oxy)-3,3,5,8,10,10-hexamethyl-4,9-dioxa-3,10-disiladodecane
CID 91758723
(5R,6R,7R,8R)-6,7-bis((ethyldimethylsilyl)oxy)-3,3,5,8,10,10-hexamethyl-4,9-dioxa-3,10-disiladodecane
CID 91758725
(3R,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930779

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane?
The IUPAC name of [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane (CID 101228908) is [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane?
The canonical SMILES for [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane is CC[Si](CC)(CC)O[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane?
The InChIKey is FRUYXAPTGADMHQ-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H62O3Si4/c1-18-35(19-2,20-3)31-26(24(4)29-33(14,15)27(5,6)7)23-25(21-22-32(11,12)13)30-34(16,17)28(8,9)10/h24-26H,18-20,23H2,1-17H3/t24-,25+,26+/m0/s1.
What are the key properties of [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane?
[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane has a molecular weight of 559.15 g/mol, XLogP of 9.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane is sourced from PubChem (CID 101228908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).