lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one

C24H39LiO2Si — CID 10318497

IUPAClithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
SMILESC/[C-]=C\C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23.[Li+]
InChIInChI=1S/C24H39O2Si.Li/c1-8-9-11-18(16-26-27(6,7)23(2,3)4)19-14-13-17-12-10-15-24(5)20(17)21(24)22(19)25;/h9,12,18-21H,10-11,13-16H2,1-7H3;/q-1;+1/t18-,19-,20+,21+,24+;/m1./s1
InChIKeyGSQTZDJJFVAXGO-WGFBSGGLSA-N
MW394.60 g/mol
LogP3.35
Rot. Bonds6

About lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one

lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one (PubChem CID 10318497) has the molecular formula C24H39LiO2Si and a molecular weight of 394.60 g/mol. Its IUPAC name is lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one.

Molecular Properties

Compound Namelithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
PubChem CID10318497
Molecular FormulaC24H39LiO2Si
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Namelithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
SMILESC/[C-]=C\C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23.[Li+]
InChIInChI=1S/C24H39O2Si.Li/c1-8-9-11-18(16-26-27(6,7)23(2,3)4)19-14-13-17-12-10-15-24(5)20(17)21(24)22(19)25;/h9,12,18-21H,10-11,13-16H2,1-7H3;/q-1;+1/t18-,19-,20+,21+,24+;/m1./s1
InChIKeyGSQTZDJJFVAXGO-WGFBSGGLSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-[(1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetaldehyde
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(1aR,4S,7R,7aR,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
CID 10915038
(1aR,4S,7aS,7bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1-dimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
CID 11110430
4a-Methyl-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68540827
(1R,5R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
CID 140733779
(1R,5S,6S,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
CID 160949022
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(1R,2R,4R,11S)-4-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 9977603
(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 10052187
(1R,2R,4S,11S)-4-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 10068881

Frequently Asked Questions

What is the IUPAC name of lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The IUPAC name of lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one (CID 10318497) is lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one.
What is the SMILES notation for lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The canonical SMILES for lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one is C/[C-]=C\C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23.[Li+].
What is the InChIKey of lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The InChIKey is GSQTZDJJFVAXGO-WGFBSGGLSA-N. The full InChI is InChI=1S/C24H39O2Si.Li/c1-8-9-11-18(16-26-27(6,7)23(2,3)4)19-14-13-17-12-10-15-24(5)20(17)21(24)22(19)25;/h9,12,18-21H,10-11,13-16H2,1-7H3;/q-1;+1/t18-,19-,20+,21+,24+;/m1./s1.
What are the key properties of lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one has a molecular weight of 394.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1R,2R,4R,11S)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxyhex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one is sourced from PubChem (CID 10318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).