6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one

C18H22O3Si — CID 11313054

IUPAC6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C#CC#Cc1cccc(=O)o1
InChIInChI=1S/C18H22O3Si/c1-18(2,3)22(4,5)20-15-10-8-6-7-9-12-16-13-11-14-17(19)21-16/h8,10-11,13-14H,15H2,1-5H3/b10-8+
InChIKeyZOKGRPCKEJFZIW-CSKARUKUSA-N
MW314.46 g/mol
LogP3.57
Rot. Bonds3

About 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one

6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one (PubChem CID 11313054) has the molecular formula C18H22O3Si and a molecular weight of 314.46 g/mol. Its IUPAC name is 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one.

Molecular Properties

Compound Name6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one
PubChem CID11313054
Molecular FormulaC18H22O3Si
Molecular Weight314.46 g/mol
Exact Mass314.13
IUPAC Name6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/C#CC#Cc1cccc(=O)o1
InChIInChI=1S/C18H22O3Si/c1-18(2,3)22(4,5)20-15-10-8-6-7-9-12-16-13-11-14-17(19)21-16/h8,10-11,13-14H,15H2,1-5H3/b10-8+
InChIKeyZOKGRPCKEJFZIW-CSKARUKUSA-N
XLogP3.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Tert-butyl(dimethyl)silyl]oxypyran-2-one
CID 85641539
methyl (2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienoate
CID 10538148
ethyl (2E,4E)-2-methyl-7-trimethylsilylhepta-2,4-dien-6-ynoate
CID 11390731
ethyl (E)-3-[3-[tert-butyl(dimethyl)silyl]prop-2-ynoxy]but-2-enoate
CID 11572750
ethyl (2E,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
CID 12772798
4-Trimethylsilyloxypyran-2-one
CID 13679169
ethyl (2E,4E,6E)-8-[tert-butyl(dimethyl)silyl]oxyocta-2,4,6-trienoate
CID 16039102
methyl (2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-2,4-dienoate
CID 71567020
ethyl (2E,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-2,4-dienoate
CID 135041549
ethyl (2E,4Z)-6,6-bis(triethylsilyl)-4-[(E)-3-trimethylsilylprop-2-enoxy]hexa-2,4-dienoate
CID 135062681
tert-butyl (2E,4Z)-4-prop-2-enoxy-6,6-bis(triethylsilyl)hexa-2,4-dienoate
CID 135062687
6-(2-Trimethylsilylethynyl)pyran-2-one
CID 11148228

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one?
The IUPAC name of 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one (CID 11313054) is 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one.
What is the SMILES notation for 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one?
The canonical SMILES for 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one is CC(C)(C)[Si](C)(C)OC/C=C/C#CC#Cc1cccc(=O)o1.
What is the InChIKey of 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one?
The InChIKey is ZOKGRPCKEJFZIW-CSKARUKUSA-N. The full InChI is InChI=1S/C18H22O3Si/c1-18(2,3)22(4,5)20-15-10-8-6-7-9-12-16-13-11-14-17(19)21-16/h8,10-11,13-14H,15H2,1-5H3/b10-8+.
What are the key properties of 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one?
6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one has a molecular weight of 314.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-5-en-1,3-diynyl]pyran-2-one is sourced from PubChem (CID 11313054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).