methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate

C19H34O4Si — CID 15460074

IUPACmethyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)C(=O)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-10-11-12-14-13(2)15(20)19(6,17(21)22-7)16(14)23-24(8,9)18(3,4)5/h16H,10-12H2,1-9H3/t16-,19-/m1/s1
InChIKeyNPQGXNARKOEMBI-VQIMIIECSA-N
MW354.56 g/mol
LogP4.65
Rot. Bonds6

About methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate

methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 15460074) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID15460074
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)C(=O)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-10-11-12-14-13(2)15(20)19(6,17(21)22-7)16(14)23-24(8,9)18(3,4)5/h16H,10-12H2,1-9H3/t16-,19-/m1/s1
InChIKeyNPQGXNARKOEMBI-VQIMIIECSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
Sarpong43
CID 139188011
Tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 11038929
Diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 15317055
methyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 18647285
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
methyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 140671895
3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoic acid
CID 140798038
ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
CID 140798041
Methyl 7-[2-(3-tert-butyl-1-dimethylsilyloxyoctyl)-5-oxocyclopenten-1-yl]heptanoate
CID 173457702

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate (CID 15460074) is methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate is CCCCC1=C(C)C(=O)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is NPQGXNARKOEMBI-VQIMIIECSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-10-11-12-14-13(2)15(20)19(6,17(21)22-7)16(14)23-24(8,9)18(3,4)5/h16H,10-12H2,1-9H3/t16-,19-/m1/s1.
What are the key properties of methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate?
methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 15460074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).