1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol

C19H36O2Si — CID 25053674

IUPAC1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol
SMILESC=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC(C)O
InChIInChI=1S/C19H36O2Si/c1-14-12-19(13-21-22(6,7)18(3,4)5)9-8-16(14)11-17(19)10-15(2)20/h15-17,20H,1,8-13H2,2-7H3/t15?,16-,17+,19-/m0/s1
InChIKeyNOQSLRKCCGWDDT-PHSGOXPASA-N
MW324.58 g/mol
LogP5.14
Rot. Bonds5

About 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol

1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol (PubChem CID 25053674) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol.

Molecular Properties

Compound Name1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol
PubChem CID25053674
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol
SMILESC=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC(C)O
InChIInChI=1S/C19H36O2Si/c1-14-12-19(13-21-22(6,7)18(3,4)5)9-8-16(14)11-17(19)10-15(2)20/h15-17,20H,1,8-13H2,2-7H3/t15?,16-,17+,19-/m0/s1
InChIKeyNOQSLRKCCGWDDT-PHSGOXPASA-N
XLogP5.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
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

[(1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
CID 11191463
Buzhysxwcxkzpr-cabcvrresa-
CID 14563305
(1R,2S,4aS,8aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11290709
[(1R,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]methanol
CID 25053671
[(1R,2R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-1-bicyclo[2.2.2]octanyl]methanol
CID 25053672
[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]methanol
CID 74421798
[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
CID 134934876
(3aR,4R,5R,7aS)-5-((1S,2S,4S)-2-(2-((tert-butyldimethylsilyl)oxy)ethyl)-4-hydroxy-1-methylcyclohexyl)-7a-methyl-1-methyleneoctahydro-1H-inden-4-ol
CID 90423466
4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol
CID 143591191
(7S,10S,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-ol
CID 173771537
(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 174032194
(3R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-methyl-5-methylideneheptan-3-ol
CID 10594312

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol?
The IUPAC name of 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol (CID 25053674) is 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol.
What is the SMILES notation for 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol?
The canonical SMILES for 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol is C=C1C[C@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C[C@H]2CC(C)O.
What is the InChIKey of 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol?
The InChIKey is NOQSLRKCCGWDDT-PHSGOXPASA-N. The full InChI is InChI=1S/C19H36O2Si/c1-14-12-19(13-21-22(6,7)18(3,4)5)9-8-16(14)11-17(19)10-15(2)20/h15-17,20H,1,8-13H2,2-7H3/t15?,16-,17+,19-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol?
1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol has a molecular weight of 324.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]propan-2-ol is sourced from PubChem (CID 25053674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).