(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal

C20H40O5Si2 — CID 101222018

IUPAC(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si2/c1-15(24-26(8,9)19(2,3)4)17(22)18(23)16(13-12-14-21)25-27(10,11)20(5,6)7/h14-18,22-23H,1-11H3/t15-,16-,17-,18-/m0/s1
InChIKeyFWABYCVACIYMOR-XSLAGTTESA-N
MW416.71 g/mol
LogP3.71
Rot. Bonds7

About (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal

(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal (PubChem CID 101222018) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal.

Molecular Properties

Compound Name(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal
PubChem CID101222018
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si2/c1-15(24-26(8,9)19(2,3)4)17(22)18(23)16(13-12-14-21)25-27(10,11)20(5,6)7/h14-18,22-23H,1-11H3/t15-,16-,17-,18-/m0/s1
InChIKeyFWABYCVACIYMOR-XSLAGTTESA-N
XLogP3.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
(3R,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930779
(3S,4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilylhex-1-yn-3-ol
CID 134930780
(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-6-yne-2,3-diol
CID 10457543
(3S,5R,9S,11R)-3,9,11,12-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
CID 11388638
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-yne-1,2-diol
CID 11415831
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-yne-1,2-diol
CID 11771483
3,9,11,12-Tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-trimethylsilyldodeca-1,7-diyn-5-ol
CID 72827935
1-Trimethylsilyl-6-tri(propan-2-yl)silyloxyhex-1-yne-3,4-diol
CID 85745561
(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal
CID 101228909
6-[Tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-yne-3,4-diol
CID 102427457

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal?
The IUPAC name of (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal (CID 101222018) is (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal.
What is the SMILES notation for (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal?
The canonical SMILES for (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal is C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](C#CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal?
The InChIKey is FWABYCVACIYMOR-XSLAGTTESA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-15(24-26(8,9)19(2,3)4)17(22)18(23)16(13-12-14-21)25-27(10,11)20(5,6)7/h14-18,22-23H,1-11H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal?
(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal has a molecular weight of 416.71 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal is sourced from PubChem (CID 101222018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).