[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate

C22H44O4Si2 — CID 102139753

IUPAC[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
SMILESC=C[C@H](C[C@@H](CC(=C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-14-19(25-27(10,11)21(4,5)6)16-20(15-17(2)24-18(3)23)26-28(12,13)22(7,8)9/h14,19-20H,1-2,15-16H2,3-13H3/t19-,20-/m1/s1
InChIKeyQKKKAEGPEDEUMH-WOJBJXKFSA-N
MW428.76 g/mol
LogP6.81
Rot. Bonds10

About [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate

[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate (PubChem CID 102139753) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
PubChem CID102139753
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Name[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
SMILESC=C[C@H](C[C@@H](CC(=C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-14-19(25-27(10,11)21(4,5)6)16-20(15-17(2)24-18(3)23)26-28(12,13)22(7,8)9/h14,19-20H,1-2,15-16H2,3-13H3/t19-,20-/m1/s1
InChIKeyQKKKAEGPEDEUMH-WOJBJXKFSA-N
XLogP6.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[tert-butyl(dimethyl)silyl]oxyhepta-1,6-dien-3-ol
CID 11499712
5-[tert-butyl(dimethyl)silyl]oxyhepta-1,6-dien-3-ol
CID 72985598
dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]propanedioate
CID 11573263
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11380641
(2S,3S,4R,5R,6E,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,4,7-trimethylundeca-6,10-dienal
CID 57386727
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile
CID 11026012
tert-butyl-hex-1-en-3-yloxy-dimethylsilane
CID 11206678
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]carbamate
CID 156749640

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate?
The IUPAC name of [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate (CID 102139753) is [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate.
What is the SMILES notation for [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate?
The canonical SMILES for [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate is C=C[C@H](C[C@@H](CC(=C)OC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate?
The InChIKey is QKKKAEGPEDEUMH-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-14-19(25-27(10,11)21(4,5)6)16-20(15-17(2)24-18(3)23)26-28(12,13)22(7,8)9/h14,19-20H,1-2,15-16H2,3-13H3/t19-,20-/m1/s1.
What are the key properties of [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate?
[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate has a molecular weight of 428.76 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate is sourced from PubChem (CID 102139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).