(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one

C21H36O2Si — CID 11581069

IUPAC(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(C)C(=O)[C@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-20-15-18(7)21(22)19(20)14-17(6)13-11-12-16(4)5/h12,14-15,19-20H,8-11,13H2,1-7H3/b17-14+/t19-,20+/m0/s1
InChIKeyCUXMNUQLZTXCKG-KSRMRMEDSA-N
MW348.60 g/mol
LogP6.21
Rot. Bonds9

About (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one

(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one (PubChem CID 11581069) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one
PubChem CID11581069
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(C)C(=O)[C@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-20-15-18(7)21(22)19(20)14-17(6)13-11-12-16(4)5/h12,14-15,19-20H,8-11,13H2,1-7H3/b17-14+/t19-,20+/m0/s1
InChIKeyCUXMNUQLZTXCKG-KSRMRMEDSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one (CID 11581069) is (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one is CC[Si](CC)(CC)O[C@@H]1C=C(C)C(=O)[C@H]1/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one?
The InChIKey is CUXMNUQLZTXCKG-KSRMRMEDSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-24(9-2,10-3)23-20-15-18(7)21(22)19(20)14-17(6)13-11-12-16(4)5/h12,14-15,19-20H,8-11,13H2,1-7H3/b17-14+/t19-,20+/m0/s1.
What are the key properties of (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one?
(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one is sourced from PubChem (CID 11581069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).