5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one

C18H34O2Si — CID 11012368

IUPAC5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
SMILESC=C1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(C)=O
InChIInChI=1S/C18H34O2Si/c1-14-10-8-13-17(16(14)12-9-11-15(2)19)20-21(6,7)18(3,4)5/h16-17H,1,8-13H2,2-7H3/t16-,17+/m1/s1
InChIKeyHIQCUTCOIXWURX-SJORKVTESA-N
MW310.55 g/mol
LogP5.49
Rot. Bonds6

About 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one

5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one (PubChem CID 11012368) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one.

Molecular Properties

Compound Name5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
PubChem CID11012368
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
SMILESC=C1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(C)=O
InChIInChI=1S/C18H34O2Si/c1-14-10-8-13-17(16(14)12-9-11-15(2)19)20-21(6,7)18(3,4)5/h16-17H,1,8-13H2,2-7H3/t16-,17+/m1/s1
InChIKeyHIQCUTCOIXWURX-SJORKVTESA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.49
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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Related Compounds

cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 134939454
2-[4-[[Tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enyl]-2,5-dimethylcyclohexane-1,3-dione
CID 164676287
Cyclohexanone, 2-methyl-5-[1-(t-butyldimethylsilyloxymethyl)ethenyl]-
CID 554858
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
CID 10946787
2-(2-Hydroxy-4-trimethylsilanylmethyl-hexa-4,5-dienyl)-cyclohexanone
CID 12156683
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 57200192
(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 145807093
4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3-methylbutan-2-one
CID 9976330
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylsilylbutan-2-one
CID 9980710
1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone
CID 10043614
4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one
CID 10339890
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
CID 10530273

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one?
The IUPAC name of 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one (CID 11012368) is 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one.
What is the SMILES notation for 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one?
The canonical SMILES for 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one is C=C1CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(C)=O.
What is the InChIKey of 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one?
The InChIKey is HIQCUTCOIXWURX-SJORKVTESA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14-10-8-13-17(16(14)12-9-11-15(2)19)20-21(6,7)18(3,4)5/h16-17H,1,8-13H2,2-7H3/t16-,17+/m1/s1.
What are the key properties of 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one?
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one has a molecular weight of 310.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one is sourced from PubChem (CID 11012368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).