5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one

C27H36O6Si — CID 10413063

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C(O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C27H36O6Si/c1-27(2,3)34(8,9)33-21-16-20(17-10-12-19(29-4)13-11-17)24(25(21)28)18-14-22(30-5)26(32-7)23(15-18)31-6/h10-15,21H,16H2,1-9H3
InChIKeyXOUIOFACJDLQOY-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.99
Rot. Bonds8

About 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one

5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one (PubChem CID 10413063) has the molecular formula C27H36O6Si and a molecular weight of 484.67 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
PubChem CID10413063
Molecular FormulaC27H36O6Si
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C(O[Si](C)(C)C(C)(C)C)C2)cc1
InChIInChI=1S/C27H36O6Si/c1-27(2,3)34(8,9)33-21-16-20(17-10-12-19(29-4)13-11-17)24(25(21)28)18-14-22(30-5)26(32-7)23(15-18)31-6/h10-15,21H,16H2,1-9H3
InChIKeyXOUIOFACJDLQOY-UHFFFAOYSA-N
XLogP5.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one (CID 10413063) is 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C(O[Si](C)(C)C(C)(C)C)C2)cc1.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The InChIKey is XOUIOFACJDLQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6Si/c1-27(2,3)34(8,9)33-21-16-20(17-10-12-19(29-4)13-11-17)24(25(21)28)18-14-22(30-5)26(32-7)23(15-18)31-6/h10-15,21H,16H2,1-9H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one has a molecular weight of 484.67 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10413063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).