(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate

C19H36O5Si — CID 91195546

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)CC1.COCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2Si.C7H14O3/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11;1-7(2,3)10-6(8)5-9-4/h6,8,11H,7,9H2,1-5H3;5H2,1-4H3/t11-;/m1./s1
InChIKeyRSPTZPCWELCXJG-RFVHGSKJSA-N
MW372.58 g/mol
LogP4.27
Rot. Bonds4

About (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate

(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate (PubChem CID 91195546) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate
PubChem CID91195546
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)CC1.COCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O2Si.C7H14O3/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11;1-7(2,3)10-6(8)5-9-4/h6,8,11H,7,9H2,1-5H3;5H2,1-4H3/t11-;/m1./s1
InChIKeyRSPTZPCWELCXJG-RFVHGSKJSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.27
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

[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohex-2-en-1-yl] acetate
CID 11055207
tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
CID 11178539
ethyl (E,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxooct-2-enoate
CID 11278469
methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 11759665
methyl 2-[(2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2H-pyran-6-yl]acetate
CID 50993174
methyl (1R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 100920343
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one
CID 102127983

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate (CID 91195546) is (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(=O)CC1.COCC(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate?
The InChIKey is RSPTZPCWELCXJG-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H22O2Si.C7H14O3/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11;1-7(2,3)10-6(8)5-9-4/h6,8,11H,7,9H2,1-5H3;5H2,1-4H3/t11-;/m1./s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate?
(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate has a molecular weight of 372.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate is sourced from PubChem (CID 91195546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).