[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate

C25H40O6Si — CID 11351757

IUPAC[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCC(=O)/C=C(\C)[C@@H]1CCC[C@@H](OC(C)=O)[C@H]1CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-16(13-18(3)26)21-11-10-12-23(30-19(4)27)22(21)15-20(28)14-17(2)24(29)31-32(8,9)25(5,6)7/h13-14,21-23H,10-12,15H2,1-9H3/b16-13+,17-14-/t21-,22-,23+/m0/s1
InChIKeyGCRKWZBQONPJEC-MQGIFELESA-N
MW464.68 g/mol
LogP5.32
Rot. Bonds8

About [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate

[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 11351757) has the molecular formula C25H40O6Si and a molecular weight of 464.68 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID11351757
Molecular FormulaC25H40O6Si
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESCC(=O)/C=C(\C)[C@@H]1CCC[C@@H](OC(C)=O)[C@H]1CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-16(13-18(3)26)21-11-10-12-23(30-19(4)27)22(21)15-20(28)14-17(2)24(29)31-32(8,9)25(5,6)7/h13-14,21-23H,10-12,15H2,1-9H3/b16-13+,17-14-/t21-,22-,23+/m0/s1
InChIKeyGCRKWZBQONPJEC-MQGIFELESA-N
XLogP5.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate with MolForge

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Related Compounds

methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-6-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11397756
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
CID 56956557
ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 134941503
methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11406295
methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 90243260
methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 90894743
ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 10477249
methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11190790
methyl (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11268524
methyl (5S,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-3-ene-3-carboxylate
CID 24748930
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 45102958
ethyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 46928999

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 11351757) is [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate is CC(=O)/C=C(\C)[C@@H]1CCC[C@@H](OC(C)=O)[C@H]1CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is GCRKWZBQONPJEC-MQGIFELESA-N. The full InChI is InChI=1S/C25H40O6Si/c1-16(13-18(3)26)21-11-10-12-23(30-19(4)27)22(21)15-20(28)14-17(2)24(29)31-32(8,9)25(5,6)7/h13-14,21-23H,10-12,15H2,1-9H3/b16-13+,17-14-/t21-,22-,23+/m0/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate?
[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 464.68 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 11351757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).