[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate

C15H28O5Si — CID 134836939

IUPAC[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
SMILESCO[C@@H]1C(=O)CC[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h12-14H,8-9H2,1-7H3/t12-,13+,14+/m0/s1
InChIKeyIHRBCNKRQDMEGQ-BFHYXJOUSA-N
MW316.47 g/mol
LogP2.69
Rot. Bonds4

About [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate

[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate (PubChem CID 134836939) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
PubChem CID134836939
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
SMILESCO[C@@H]1C(=O)CC[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h12-14H,8-9H2,1-7H3/t12-,13+,14+/m0/s1
InChIKeyIHRBCNKRQDMEGQ-BFHYXJOUSA-N
XLogP2.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576205
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101734318
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 10946087
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 72805630
(6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2,5-dione
CID 91348708
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(deuteriomethoxy)oxan-2-one
CID 139800089
[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl] acetate
CID 10731983
[(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxocyclohexyl] acetate
CID 10971775
(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 11161619
[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 11392428
[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohexyl] acetate
CID 11748157

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate?
The IUPAC name of [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate (CID 134836939) is [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate is CO[C@@H]1C(=O)CC[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate?
The InChIKey is IHRBCNKRQDMEGQ-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h12-14H,8-9H2,1-7H3/t12-,13+,14+/m0/s1.
What are the key properties of [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate?
[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate has a molecular weight of 316.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate is sourced from PubChem (CID 134836939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).