trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione

C18H34O4Si — CID 102168651

IUPACtrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC(=O)O1
InChIInChI=1S/C18H34O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14,16H,7-13H2,1-6H3/t14-,16-/m0/s1
InChIKeyTUZSWEUHUZMJIL-HOCLYGCPSA-N
MW342.55 g/mol
LogP4.62
Rot. Bonds2

About trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione

trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione (PubChem CID 102168651) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione.

Molecular Properties

Compound Nametrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione
PubChem CID102168651
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Nametrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC(=O)O1
InChIInChI=1S/C18H34O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14,16H,7-13H2,1-6H3/t14-,16-/m0/s1
InChIKeyTUZSWEUHUZMJIL-HOCLYGCPSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis[(trimethylsilyl)oxy]propyl icosanoate
CID 537899
2,3-Bis(trimethylsilyloxy)propyl hexadecanoate
CID 552033
Hexadecanoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 552917
2,3-Bis[(trimethylsilyl)oxy]propyl stearate
CID 553936
1,2-Dipalmitoyl-3-trimethylsilyl-glycerol
CID 628580
2,3-Bis[(trimethylsilyl)oxy]propyl dodecanoate
CID 628819
1,3-Dipalmitin trimethylsilyl ether
CID 632872
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
11-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526770
9-Hydroxy-stearic acid, methyl ester, tBDMS ether
CID 526774
8-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526784
2,3-Bis[(trimethylsilyl)oxy]propyl octanoate
CID 552892

Frequently Asked Questions

What is the IUPAC name of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione?
The IUPAC name of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione (CID 102168651) is trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione.
What is the SMILES notation for trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione?
The canonical SMILES for trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione is C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC(=O)O1.
What is the InChIKey of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione?
The InChIKey is TUZSWEUHUZMJIL-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14,16H,7-13H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione?
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione has a molecular weight of 342.55 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione is sourced from PubChem (CID 102168651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).