tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate

C24H40O3Si — CID 122378918

IUPACtert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate
SMILESCC1=C(C)[C@]2(C)[C@@H]3[C@@H](C(O[Si](C)(C)C)=C[C@H]3CC(=O)OC(C)(C)C)[C@]1(C)[C@H]2C
InChIInChI=1S/C24H40O3Si/c1-14-15(2)24(8)16(3)23(14,7)20-17(13-19(25)26-22(4,5)6)12-18(21(20)24)27-28(9,10)11/h12,16-17,20-21H,13H2,1-11H3/t16-,17-,20-,21+,23-,24-/m0/s1
InChIKeyOHBHOOKVCHXXLD-QMDMHIFZSA-N
MW404.67 g/mol
LogP6.33
Rot. Bonds4

About tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate

tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate (PubChem CID 122378918) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate
PubChem CID122378918
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Nametert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate
SMILESCC1=C(C)[C@]2(C)[C@@H]3[C@@H](C(O[Si](C)(C)C)=C[C@H]3CC(=O)OC(C)(C)C)[C@]1(C)[C@H]2C
InChIInChI=1S/C24H40O3Si/c1-14-15(2)24(8)16(3)23(14,7)20-17(13-19(25)26-22(4,5)6)12-18(21(20)24)27-28(9,10)11/h12,16-17,20-21H,13H2,1-11H3/t16-,17-,20-,21+,23-,24-/m0/s1
InChIKeyOHBHOOKVCHXXLD-QMDMHIFZSA-N
XLogP6.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
CID 10914730
tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
CID 57380350
[Tert-butyl(dimethyl)silyl] 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136027
Tributylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136029
Tributylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136033
[Butyl(dimethyl)silyl] 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136037
Trimethylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136040
Triethylsilyl 2-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23136042
Tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-dimethylpropanoate
CID 68982065
2,6-Dimethyloct-7-en-2-yl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122583971
2,6-dimethyloct-7-en-2-yl (4S)-3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130437927
Tri(propan-2-yl)silyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140034543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate (CID 122378918) is tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate is CC1=C(C)[C@]2(C)[C@@H]3[C@@H](C(O[Si](C)(C)C)=C[C@H]3CC(=O)OC(C)(C)C)[C@]1(C)[C@H]2C.
What is the InChIKey of tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate?
The InChIKey is OHBHOOKVCHXXLD-QMDMHIFZSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-14-15(2)24(8)16(3)23(14,7)20-17(13-19(25)26-22(4,5)6)12-18(21(20)24)27-28(9,10)11/h12,16-17,20-21H,13H2,1-11H3/t16-,17-,20-,21+,23-,24-/m0/s1.
What are the key properties of tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate?
tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate has a molecular weight of 404.67 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S,3S,6R,7S,10S)-1,7,8,9,10-pentamethyl-5-trimethylsilyloxy-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]acetate is sourced from PubChem (CID 122378918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).