trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one

C16H32O3Si — CID 11370057

IUPACtrans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one
SMILESCC1(C)C(=O)[C@@H](O)CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-13-11-9-8-10-12(17)14(18)16(13,4)5/h12-13,17H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyDLCJWAIACGTPBC-STQMWFEESA-N
MW300.51 g/mol
LogP3.91
Rot. Bonds2

About trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one

trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one (PubChem CID 11370057) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one.

Molecular Properties

Compound Nametrans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one
PubChem CID11370057
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Nametrans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one
SMILESCC1(C)C(=O)[C@@H](O)CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-13-11-9-8-10-12(17)14(18)16(13,4)5/h12-13,17H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyDLCJWAIACGTPBC-STQMWFEESA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one?
The IUPAC name of trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one (CID 11370057) is trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one.
What is the SMILES notation for trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one?
The canonical SMILES for trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one is CC1(C)C(=O)[C@@H](O)CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one?
The InChIKey is DLCJWAIACGTPBC-STQMWFEESA-N. The full InChI is InChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-13-11-9-8-10-12(17)14(18)16(13,4)5/h12-13,17H,8-11H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one?
trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one has a molecular weight of 300.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,2-dimethylcyclooctan-1-one is sourced from PubChem (CID 11370057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).