methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate

C14H26O5Si2 — CID 101156918

IUPACmethyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)CC=CC(=O)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C14H26O5Si2/c1-17-13(16)14(19-21(5,6)7)10-8-9-11(15)12(14)18-20(2,3)4/h8-9,12H,10H2,1-7H3/t12-,14+/m1/s1
InChIKeyPDWRKMZAWYRSJH-OCCSQVGLSA-N
MW330.53 g/mol
LogP2.50
Rot. Bonds5

About methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate

methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 101156918) has the molecular formula C14H26O5Si2 and a molecular weight of 330.53 g/mol. Its IUPAC name is methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID101156918
Molecular FormulaC14H26O5Si2
Molecular Weight330.53 g/mol
Exact Mass330.13
IUPAC Namemethyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)CC=CC(=O)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C14H26O5Si2/c1-17-13(16)14(19-21(5,6)7)10-8-9-11(15)12(14)18-20(2,3)4/h8-9,12H,10H2,1-7H3/t12-,14+/m1/s1
InChIKeyPDWRKMZAWYRSJH-OCCSQVGLSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.53
LogP ≤ 52.50
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

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 11759665
(4S,5S,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482458
(4S,5S,6S)-6-prop-2-enyl-4,5-bis(triethylsilyloxy)-6-trimethylsilyloxycyclohex-2-en-1-one
CID 71482460
(4S,5R,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482595
methyl (1R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 100920343
[(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 (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate (CID 101156918) is methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C)CC=CC(=O)[C@H]1O[Si](C)(C)C.
What is the InChIKey of methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is PDWRKMZAWYRSJH-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H26O5Si2/c1-17-13(16)14(19-21(5,6)7)10-8-9-11(15)12(14)18-20(2,3)4/h8-9,12H,10H2,1-7H3/t12-,14+/m1/s1.
What are the key properties of methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate?
methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 330.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-5-oxo-1,6-bis(trimethylsilyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101156918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).