(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal

C20H40O3Si2 — CID 11069060

IUPAC(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-17-12-11-14-18(15-13-16-21)23-25(9,10)20(4,5)6/h16,18H,11-12,14,17H2,1-10H3/t18-/m0/s1
InChIKeyMNKMDZAMUSYZPR-SFHVURJKSA-N
MW384.71 g/mol
LogP5.77
Rot. Bonds8

About (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal

(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal (PubChem CID 11069060) has the molecular formula C20H40O3Si2 and a molecular weight of 384.71 g/mol. Its IUPAC name is (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal.

Molecular Properties

Compound Name(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
PubChem CID11069060
Molecular FormulaC20H40O3Si2
Molecular Weight384.71 g/mol
Exact Mass384.25
IUPAC Name(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-17-12-11-14-18(15-13-16-21)23-25(9,10)20(4,5)6/h16,18H,11-12,14,17H2,1-10H3/t18-/m0/s1
InChIKeyMNKMDZAMUSYZPR-SFHVURJKSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal with MolForge

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Related Compounds

tert-butyl-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-6-ynoxy]-dimethylsilane
CID 10991922
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11339911
trimethyl-[(3R,4S)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]hept-1-ynyl]silane
CID 10530881
(4S)-4-[tert-butyl(dimethyl)silyl]oxynon-2-ynal
CID 10492162
(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-2-ynal
CID 10587999
(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynal
CID 10598557
(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal
CID 11736925
tert-butyl-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyoct-6-ynoxy]-dimethylsilane
CID 12195609
(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal
CID 101228909

Frequently Asked Questions

What is the IUPAC name of (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal?
The IUPAC name of (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal (CID 11069060) is (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal.
What is the SMILES notation for (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal?
The canonical SMILES for (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal is CC(C)(C)[Si](C)(C)OCCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal?
The InChIKey is MNKMDZAMUSYZPR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-17-12-11-14-18(15-13-16-21)23-25(9,10)20(4,5)6/h16,18H,11-12,14,17H2,1-10H3/t18-/m0/s1.
What are the key properties of (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal?
(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal has a molecular weight of 384.71 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal is sourced from PubChem (CID 11069060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).