(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one

C17H26O2Si — CID 10637285

IUPAC(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one
SMILESCCCCC#C[C@@]12C(=O)C[C@@H]1CC(O[Si](C)(C)C)=C2C
InChIInChI=1S/C17H26O2Si/c1-6-7-8-9-10-17-13(2)15(19-20(3,4)5)11-14(17)12-16(17)18/h14H,6-8,11-12H2,1-5H3/t14-,17-/m0/s1
InChIKeyUSQYOUNSUNFFGI-YOEHRIQHSA-N
MW290.48 g/mol
LogP4.28
Rot. Bonds4

About (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one

(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one (PubChem CID 10637285) has the molecular formula C17H26O2Si and a molecular weight of 290.48 g/mol. Its IUPAC name is (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one
PubChem CID10637285
Molecular FormulaC17H26O2Si
Molecular Weight290.48 g/mol
Exact Mass290.17
IUPAC Name(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one
SMILESCCCCC#C[C@@]12C(=O)C[C@@H]1CC(O[Si](C)(C)C)=C2C
InChIInChI=1S/C17H26O2Si/c1-6-7-8-9-10-17-13(2)15(19-20(3,4)5)11-14(17)12-16(17)18/h14H,6-8,11-12H2,1-5H3/t14-,17-/m0/s1
InChIKeyUSQYOUNSUNFFGI-YOEHRIQHSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one (CID 10637285) is (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one is CCCCC#C[C@@]12C(=O)C[C@@H]1CC(O[Si](C)(C)C)=C2C.
What is the InChIKey of (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is USQYOUNSUNFFGI-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26O2Si/c1-6-7-8-9-10-17-13(2)15(19-20(3,4)5)11-14(17)12-16(17)18/h14H,6-8,11-12H2,1-5H3/t14-,17-/m0/s1.
What are the key properties of (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one?
(1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 290.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-hex-1-ynyl-4-methyl-3-trimethylsilyloxybicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 10637285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).