(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one

C16H28O2Si — CID 11587244

IUPAC(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
SMILESC=CCC[C@@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,10-11,13,15H,1,8-9,12H2,2-6H3/t13-,15-/m1/s1
InChIKeyKVQVHFKIZXPYTF-UKRRQHHQSA-N
MW280.48 g/mol
LogP4.49
Rot. Bonds5

About (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one

(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one (PubChem CID 11587244) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
PubChem CID11587244
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
SMILESC=CCC[C@@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,10-11,13,15H,1,8-9,12H2,2-6H3/t13-,15-/m1/s1
InChIKeyKVQVHFKIZXPYTF-UKRRQHHQSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.49
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 (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one (CID 11587244) is (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one is C=CCC[C@@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one?
The InChIKey is KVQVHFKIZXPYTF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,10-11,13,15H,1,8-9,12H2,2-6H3/t13-,15-/m1/s1.
What are the key properties of (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one?
(4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one has a molecular weight of 280.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 11587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).