methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate

C16H26O6Si — CID 11759665

IUPACmethyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1=O
InChIInChI=1S/C16H26O6Si/c1-11(17)21-16(14(19)20-5)10-12(8-9-13(16)18)22-23(6,7)15(2,3)4/h8-9,12H,10H2,1-7H3/t12-,16+/m0/s1
InChIKeyJDXIWTIOBRBSKH-BLLLJJGKSA-N
MW342.46 g/mol
LogP2.38
Rot. Bonds4

About methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate

methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11759665) has the molecular formula C16H26O6Si and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID11759665
Molecular FormulaC16H26O6Si
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Namemethyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1=O
InChIInChI=1S/C16H26O6Si/c1-11(17)21-16(14(19)20-5)10-12(8-9-13(16)18)22-23(6,7)15(2,3)4/h8-9,12H,10H2,1-7H3/t12-,16+/m0/s1
InChIKeyJDXIWTIOBRBSKH-BLLLJJGKSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate
CID 146170197
methyl (1S,2R,3R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 11304561
methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 59512789
(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate
CID 91195546
methyl (1S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 173742231
methyl 2-[(2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2H-pyran-6-yl]acetate
CID 50993174
(4S,5S,6S)-6-prop-2-enyl-4,5-bis(triethylsilyloxy)-6-trimethylsilyloxycyclohex-2-en-1-one
CID 71482460
methyl (1R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 100920343
methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate
CID 101156918
[(1S,2S,6R)-2-[dimethyl(2-methylbutan-2-yl)silyl]oxy-6-hydroxy-6-methyl-5-oxocyclohex-3-en-1-yl] acetate
CID 101220200

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate (CID 11759665) is methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(OC(C)=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C=CC1=O.
What is the InChIKey of methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JDXIWTIOBRBSKH-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H26O6Si/c1-11(17)21-16(14(19)20-5)10-12(8-9-13(16)18)22-23(6,7)15(2,3)4/h8-9,12H,10H2,1-7H3/t12-,16+/m0/s1.
What are the key properties of methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11759665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).