1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one

C20H38O2Si — CID 11089062

IUPAC1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one
SMILESC=C1CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC(=O)C(C)C
InChIInChI=1S/C20H38O2Si/c1-14(2)17(21)11-16-12-18(20(7,8)13-15(16)3)22-23(9,10)19(4,5)6/h14,16,18H,3,11-13H2,1-2,4-10H3/t16-,18+/m1/s1
InChIKeyQWJHJAABCGASCJ-AEFFLSMTSA-N
MW338.61 g/mol
LogP5.98
Rot. Bonds5

About 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one

1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one (PubChem CID 11089062) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one
PubChem CID11089062
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one
SMILESC=C1CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC(=O)C(C)C
InChIInChI=1S/C20H38O2Si/c1-14(2)17(21)11-16-12-18(20(7,8)13-15(16)3)22-23(9,10)19(4,5)6/h14,16,18H,3,11-13H2,1-2,4-10H3/t16-,18+/m1/s1
InChIKeyQWJHJAABCGASCJ-AEFFLSMTSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.98
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

(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 134961704
1-[4-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one
CID 72985924
1-[4-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one
CID 134864919
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
(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
CID 10090063
(4aS,5S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10497953
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11161862
1-[(2S,8aR,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,5,6,7,8,9a-octahydro-1H-fluoren-8a-yl]ethanone
CID 102481518
6-[Tert-butyl(dimethyl)silyl]oxy-8-methylspiro[4.5]dec-2-en-10-one
CID 58233725
(5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one
CID 58233786

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one?
The IUPAC name of 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one (CID 11089062) is 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one is C=C1CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CC(=O)C(C)C.
What is the InChIKey of 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one?
The InChIKey is QWJHJAABCGASCJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-14(2)17(21)11-16-12-18(20(7,8)13-15(16)3)22-23(9,10)19(4,5)6/h14,16,18H,3,11-13H2,1-2,4-10H3/t16-,18+/m1/s1.
What are the key properties of 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one?
1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one has a molecular weight of 338.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one is sourced from PubChem (CID 11089062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).