8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one

C21H42O5Si — CID 10386422

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one
SMILESCCC1(CC)OCC(CC(O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O5Si/c1-8-21(9-2)24-16-19(26-21)15-18(23)14-17(22)12-10-11-13-25-27(6,7)20(3,4)5/h18-19,23H,8-16H2,1-7H3
InChIKeyHLDJBYHQJKLXNQ-UHFFFAOYSA-N
MW402.65 g/mol
LogP4.82
Rot. Bonds12

About 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one

8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one (PubChem CID 10386422) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one
PubChem CID10386422
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one
SMILESCCC1(CC)OCC(CC(O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O5Si/c1-8-21(9-2)24-16-19(26-21)15-18(23)14-17(22)12-10-11-13-25-27(6,7)20(3,4)5/h18-19,23H,8-16H2,1-7H3
InChIKeyHLDJBYHQJKLXNQ-UHFFFAOYSA-N
XLogP4.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
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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Related Compounds

15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoic acid
CID 168962220
(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 10867343
[tert-butyl(dimethyl)silyl] 5-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 22907893
4-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
CID 135039821
tert-butyl-[9-(2,2-dimethyl-1,3-dioxolan-4-yl)nonoxy]-dimethylsilane
CID 11360349
[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylhex-1-enyl] acetate
CID 11660377
5-[tert-butyl(dimethyl)silyl]oxy-1-chloropentan-2-one
CID 57382632
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 11380277
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-enal
CID 11142048
[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 118563492

Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one (CID 10386422) is 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one is CCC1(CC)OCC(CC(O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one?
The InChIKey is HLDJBYHQJKLXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5Si/c1-8-21(9-2)24-16-19(26-21)15-18(23)14-17(22)12-10-11-13-25-27(6,7)20(3,4)5/h18-19,23H,8-16H2,1-7H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one?
8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one has a molecular weight of 402.65 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-diethyl-1,3-dioxolan-4-yl)-2-hydroxyoctan-4-one is sourced from PubChem (CID 10386422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).