cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate

C20H36O6Si — CID 71545560

IUPACcis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1C(C(=O)OC(C)(C)C)C(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-19(2,3)25-18(23)17-13(12-16(22)24-7)15(11-10-14(17)21)26-27(8,9)20(4,5)6/h13,15,17H,10-12H2,1-9H3/t13-,15+,17?/m0/s1
InChIKeyPCVBBNQMOBBQMN-GZJFXKPMSA-N
MW400.59 g/mol
LogP3.88
Rot. Bonds5

About cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate

cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate (PubChem CID 71545560) has the molecular formula C20H36O6Si and a molecular weight of 400.59 g/mol. Its IUPAC name is cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate
PubChem CID71545560
Molecular FormulaC20H36O6Si
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Namecis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1C(C(=O)OC(C)(C)C)C(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-19(2,3)25-18(23)17-13(12-16(22)24-7)15(11-10-14(17)21)26-27(8,9)20(4,5)6/h13,15,17H,10-12H2,1-9H3/t13-,15+,17?/m0/s1
InChIKeyPCVBBNQMOBBQMN-GZJFXKPMSA-N
XLogP3.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.88
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'}

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Related Compounds

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 24764394
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate
CID 10808356
trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate
CID 10869440
ditert-butyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexane-1,2-dicarboxylate
CID 11015485
cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11243948
ethyl (1S,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate
CID 11405141
Methyl 2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate
CID 85295704
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methoxy-6-oxocyclohexane-1-carboxylate
CID 100962154
ethyl (2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,5-trimethyl-6-oxocyclohexane-1-carboxylate
CID 101354504
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 101438604

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate (CID 71545560) is cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate is COC(=O)C[C@@H]1C(C(=O)OC(C)(C)C)C(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate?
The InChIKey is PCVBBNQMOBBQMN-GZJFXKPMSA-N. The full InChI is InChI=1S/C20H36O6Si/c1-19(2,3)25-18(23)17-13(12-16(22)24-7)15(11-10-14(17)21)26-27(8,9)20(4,5)6/h13,15,17H,10-12H2,1-9H3/t13-,15+,17?/m0/s1.
What are the key properties of cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate?
cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate has a molecular weight of 400.59 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 71545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).