(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one

C22H42O2Si — CID 54597591

IUPAC(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one
SMILESC=C1CCCC[C@H]1[C@H](CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O2Si/c1-8-9-10-11-15-19(23)17-21(20-16-13-12-14-18(20)2)24-25(6,7)22(3,4)5/h20-21H,2,8-17H2,1,3-7H3/t20-,21+/m1/s1
InChIKeyYGPCDARQTIORSV-RTWAWAEBSA-N
MW366.66 g/mol
LogP7.05
Rot. Bonds10

About (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one

(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one (PubChem CID 54597591) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one.

Molecular Properties

Compound Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one
PubChem CID54597591
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one
SMILESC=C1CCCC[C@H]1[C@H](CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O2Si/c1-8-9-10-11-15-19(23)17-21(20-16-13-12-14-18(20)2)24-25(6,7)22(3,4)5/h20-21H,2,8-17H2,1,3-7H3/t20-,21+/m1/s1
InChIKeyYGPCDARQTIORSV-RTWAWAEBSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.05
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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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-methylideneoctan-3-one
CID 10265921
(3S,6R)-6-methyl-5-methylidene-3-triethylsilyloxy-7-tri(propan-2-yl)silyloxyheptanal
CID 10917221
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethylbutan-2-one
CID 101774309
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
CID 135019696
Cyclohexanone, 2-methyl-5-[1-(t-butyldimethylsilyloxymethyl)ethenyl]-
CID 554858
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methylidenecyclopentan-1-one
CID 11477171
2-(2-Hydroxy-4-trimethylsilanylmethyl-hexa-4,5-dienyl)-cyclohexanone
CID 12156683
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one
CID 59627887
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexan-1-one
CID 67765227

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one?
The IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one (CID 54597591) is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one.
What is the SMILES notation for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one?
The canonical SMILES for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one is C=C1CCCC[C@H]1[C@H](CC(=O)CCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one?
The InChIKey is YGPCDARQTIORSV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-8-9-10-11-15-19(23)17-21(20-16-13-12-14-18(20)2)24-25(6,7)22(3,4)5/h20-21H,2,8-17H2,1,3-7H3/t20-,21+/m1/s1.
What are the key properties of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one?
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one has a molecular weight of 366.66 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-methylidenecyclohexyl]nonan-3-one is sourced from PubChem (CID 54597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).