(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one

C20H36O2Si — CID 10871423

IUPAC(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1(C)C(=O)[C@@]2(C)C=C[C@]1(CCCO[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C20H36O2Si/c1-17(2,3)23(7,8)22-15-9-10-20-13-11-19(6,12-14-20)16(21)18(20,4)5/h11,13H,9-10,12,14-15H2,1-8H3/t19-,20+/m0/s1
InChIKeyRZYDFAHQAJGCOZ-VQTJNVASSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds5

About (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one

(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10871423) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10871423
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1(C)C(=O)[C@@]2(C)C=C[C@]1(CCCO[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C20H36O2Si/c1-17(2,3)23(7,8)22-15-9-10-20-13-11-19(6,12-14-20)16(21)18(20,4)5/h11,13H,9-10,12,14-15H2,1-8H3/t19-,20+/m0/s1
InChIKeyRZYDFAHQAJGCOZ-VQTJNVASSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one (CID 10871423) is (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one is CC1(C)C(=O)[C@@]2(C)C=C[C@]1(CCCO[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is RZYDFAHQAJGCOZ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-17(2,3)23(7,8)22-15-9-10-20-13-11-19(6,12-14-20)16(21)18(20,4)5/h11,13H,9-10,12,14-15H2,1-8H3/t19-,20+/m0/s1.
What are the key properties of (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 336.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,3-trimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10871423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).