4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one

C19H36O2Si — CID 10881892

IUPAC4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C19H36O2Si/c1-14-10-13-17(21-22(8,9)18(3,4)5)19(6,7)16(14)12-11-15(2)20/h16-17H,1,10-13H2,2-9H3/t16-,17+/m1/s1
InChIKeyGNEGMJLKFWABBQ-SJORKVTESA-N
MW324.58 g/mol
LogP5.74
Rot. Bonds5

About 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one

4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one (PubChem CID 10881892) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
PubChem CID10881892
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C19H36O2Si/c1-14-10-13-17(21-22(8,9)18(3,4)5)19(6,7)16(14)12-11-15(2)20/h16-17H,1,10-13H2,2-9H3/t16-,17+/m1/s1
InChIKeyGNEGMJLKFWABBQ-SJORKVTESA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.74
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 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one?
The IUPAC name of 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one (CID 10881892) is 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one is C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one?
The InChIKey is GNEGMJLKFWABBQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H36O2Si/c1-14-10-13-17(21-22(8,9)18(3,4)5)19(6,7)16(14)12-11-15(2)20/h16-17H,1,10-13H2,2-9H3/t16-,17+/m1/s1.
What are the key properties of 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one?
4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one has a molecular weight of 324.58 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 4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one is sourced from PubChem (CID 10881892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).