[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate

C16H28O5Si — CID 101220200

IUPAC[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate
SMILESCCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1OC(C)=O
InChIInChI=1S/C16H28O5Si/c1-8-15(3,4)22(6,7)21-12-9-10-13(18)16(5,19)14(12)20-11(2)17/h9-10,12,14,19H,8H2,1-7H3/t12-,14-,16-/m0/s1
InChIKeyOIQSESICOWWONZ-NOLJZWGESA-N
MW328.48 g/mol
LogP2.59
Rot. Bonds5

About [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate

[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate (PubChem CID 101220200) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate
PubChem CID101220200
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate
SMILESCCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1OC(C)=O
InChIInChI=1S/C16H28O5Si/c1-8-15(3,4)22(6,7)21-12-9-10-13(18)16(5,19)14(12)20-11(2)17/h9-10,12,14,19H,8H2,1-7H3/t12-,14-,16-/m0/s1
InChIKeyOIQSESICOWWONZ-NOLJZWGESA-N
XLogP2.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 11973981
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 73158193
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 10741419
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one
CID 11065053
(2R)-2-[(1E,3R,4R,7Z)-4-hydroxy-8-iodo-3-methyl-6-oxo-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11202938
(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
CID 11256818
2-trimethylsilylethyl (1S,6S)-1-hydroxy-6-methyl-2,5-dioxocyclohex-3-ene-1-carboxylate
CID 11300603
(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2R,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
CID 11337234
(3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
CID 11371720

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate (CID 101220200) is [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate is CCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is OIQSESICOWWONZ-NOLJZWGESA-N. The full InChI is InChI=1S/C16H28O5Si/c1-8-15(3,4)22(6,7)21-12-9-10-13(18)16(5,19)14(12)20-11(2)17/h9-10,12,14,19H,8H2,1-7H3/t12-,14-,16-/m0/s1.
What are the key properties of [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate?
[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 328.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 101220200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).