methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate

C15H26O5Si — CID 10615194

IUPACmethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H26O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,12-13H,9H2,1-7H3/t12-,13-/m1/s1
InChIKeyRGLJFWFXCZEKAQ-CHWSQXEVSA-N
MW314.45 g/mol
LogP2.46
Rot. Bonds4

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

methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate (PubChem CID 10615194) has the molecular formula C15H26O5Si and a molecular weight of 314.45 g/mol. Its IUPAC name is methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate
PubChem CID10615194
Molecular FormulaC15H26O5Si
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Namemethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H26O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,12-13H,9H2,1-7H3/t12-,13-/m1/s1
InChIKeyRGLJFWFXCZEKAQ-CHWSQXEVSA-N
XLogP2.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.46
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

Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756814
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282
methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
CID 10359882
methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11021427
methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 85369764
methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate
CID 10248469
methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate
CID 10821881
methyl (3S,4R)-3-methoxy-4-triethylsilyloxycyclohexene-1-carboxylate
CID 10891944
ethyl (1R,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10924516
methyl (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-7-carboxylate
CID 10957543
methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate
CID 10962757

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate (CID 10615194) is methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The InChIKey is RGLJFWFXCZEKAQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,12-13H,9H2,1-7H3/t12-,13-/m1/s1.
What are the key properties of methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10615194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).