trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one

C18H36O4Si — CID 102168650

IUPACtrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CCCCC(O)CCC(=O)O1
InChIInChI=1S/C18H36O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14-16,19H,7-13H2,1-6H3/t14-,15?,16-/m0/s1
InChIKeyJBHIITBFPQHPNF-AQOJYXMDSA-N
MW344.57 g/mol
LogP4.41
Rot. Bonds2

About trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one

trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one (PubChem CID 102168650) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one.

Molecular Properties

Compound Nametrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one
PubChem CID102168650
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Nametrans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CCCCC(O)CCC(=O)O1
InChIInChI=1S/C18H36O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14-16,19H,7-13H2,1-6H3/t14-,15?,16-/m0/s1
InChIKeyJBHIITBFPQHPNF-AQOJYXMDSA-N
XLogP4.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Hydroxy-2-trimethylsilyloxypropyl) hexadecanoate
CID 168180153
[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate
CID 11164655
(R)-2-hydroxy-3-((triethylsilyl)oxy)propyl stearate
CID 46704430
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 54576108
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione
CID 102168651
(R)-2-hydroxy-3-((triethylsilyl)oxy)propyl octanoate
CID 121225617
Trimethylsilyl 9-(nonanoyloxy) nonanoic acid
CID 129853161
(5S)-5-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl]oxolan-2-one
CID 134872932
ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate
CID 138976515
9-[6-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexyl]oxonan-2-one
CID 154707827
12-Hydroxystearic acid, mono-TBDMS
CID 91752554
3-Hydroxycapric acid, mono-TBDMS
CID 91752588

Frequently Asked Questions

What is the IUPAC name of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one?
The IUPAC name of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one (CID 102168650) is trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one.
What is the SMILES notation for trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one?
The canonical SMILES for trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one 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-5-hydroxy-12-methyl-oxacyclododecan-2-one?
The InChIKey is JBHIITBFPQHPNF-AQOJYXMDSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-14-13-16(22-23(5,6)18(2,3)4)10-8-7-9-15(19)11-12-17(20)21-14/h14-16,19H,7-13H2,1-6H3/t14-,15?,16-/m0/s1.
What are the key properties of trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one?
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-12-methyl-oxacyclododecan-2-one has a molecular weight of 344.57 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 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-5-hydroxy-12-methyl-oxacyclododecan-2-one is sourced from PubChem (CID 102168650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).