methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate

C25H42O3Si — CID 134852771

IUPACmethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C25H42O3Si/c1-17-14-15-20-16-18(2)24(28-29(8,9)25(4,5)6)19(3)23(20)21(17)12-10-11-13-22(26)27-7/h10-15,17-21,23-24H,16H2,1-9H3/b12-10+,13-11+/t17-,18+,19-,20-,21-,23-,24-/m0/s1
InChIKeyIVFKXUTYVKHYCT-ZDAUJRGTSA-N
MW418.69 g/mol
LogP6.39
Rot. Bonds5

About methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate (PubChem CID 134852771) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
PubChem CID134852771
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Namemethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C25H42O3Si/c1-17-14-15-20-16-18(2)24(28-29(8,9)25(4,5)6)19(3)23(20)21(17)12-10-11-13-22(26)27-7/h10-15,17-21,23-24H,16H2,1-9H3/b12-10+,13-11+/t17-,18+,19-,20-,21-,23-,24-/m0/s1
InChIKeyIVFKXUTYVKHYCT-ZDAUJRGTSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.39
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate with MolForge

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Related Compounds

[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 145964615
[(1R,2R,4aR,5S,6S,8aS)-1,4a-dimethyl-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1-[tri(propan-2-yl)silyloxymethyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-2-yl] acetate
CID 145966781
[(1R,2R,4aR,5S,6S,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]spiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-2-yl] acetate
CID 145976690
[(1R,2R,4aR,5R,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 145976719
Coprophilin
CID 6918449
ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
2-Butenoic acid, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(E),2beta)-
CID 6442545
2-Pentenoic acid, 5-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(E),2beta)-
CID 6442546
2-Butenoic acid, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(Z),2beta)-
CID 6442722
Methyl (Z)-5-((1R,2S)-2-(tert-butyl(dimethyl)silyl)oxycyclohexyl)pent-2-enoate
CID 6442729
methyl (E)-3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 10069933

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate (CID 134852771) is methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The InChIKey is IVFKXUTYVKHYCT-ZDAUJRGTSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-17-14-15-20-16-18(2)24(28-29(8,9)25(4,5)6)19(3)23(20)21(17)12-10-11-13-22(26)27-7/h10-15,17-21,23-24H,16H2,1-9H3/b12-10+,13-11+/t17-,18+,19-,20-,21-,23-,24-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate has a molecular weight of 418.69 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 134852771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).