ethyl (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]-2-ethylpenta-2,4-dienoate

C28H48O3Si — CID 71545671

IUPACethyl (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]-2-ethylpenta-2,4-dienoate
SMILESCCOC(=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)CC
InChIInChI=1S/C28H48O3Si/c1-11-22(27(29)30-12-2)14-13-15-24-19(3)16-17-23-18-20(4)26(21(5)25(23)24)31-32(9,10)28(6,7)8/h13-17,19-21,23-26H,11-12,18H2,1-10H3/b15-13+,22-14+/t19-,20+,21-,23-,24-,25-,26-/m0/s1
InChIKeyGZKQAHORYXVAMH-ZSPCRUGBSA-N
MW460.78 g/mol
LogP7.56
Rot. Bonds7

About ethyl (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]-2-ethylpenta-2,4-dienoate

ethyl (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]-2-ethylpenta-2,4-dienoate (PubChem CID 71545671) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is ethyl (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]-2-ethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (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]-2-ethylpenta-2,4-dienoate
PubChem CID71545671
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Nameethyl (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]-2-ethylpenta-2,4-dienoate
SMILESCCOC(=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)CC
InChIInChI=1S/C28H48O3Si/c1-11-22(27(29)30-12-2)14-13-15-24-19(3)16-17-23-18-20(4)26(21(5)25(23)24)31-32(9,10)28(6,7)8/h13-17,19-21,23-26H,11-12,18H2,1-10H3/b15-13+,22-14+/t19-,20+,21-,23-,24-,25-,26-/m0/s1
InChIKeyGZKQAHORYXVAMH-ZSPCRUGBSA-N
XLogP7.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 57.56
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 ethyl (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]-2-ethylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (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]-2-ethylpenta-2,4-dienoate?
The IUPAC name of ethyl (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]-2-ethylpenta-2,4-dienoate (CID 71545671) is ethyl (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]-2-ethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (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]-2-ethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (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]-2-ethylpenta-2,4-dienoate is CCOC(=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)CC.
What is the InChIKey of ethyl (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]-2-ethylpenta-2,4-dienoate?
The InChIKey is GZKQAHORYXVAMH-ZSPCRUGBSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-11-22(27(29)30-12-2)14-13-15-24-19(3)16-17-23-18-20(4)26(21(5)25(23)24)31-32(9,10)28(6,7)8/h13-17,19-21,23-26H,11-12,18H2,1-10H3/b15-13+,22-14+/t19-,20+,21-,23-,24-,25-,26-/m0/s1.
What are the key properties of ethyl (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]-2-ethylpenta-2,4-dienoate?
ethyl (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]-2-ethylpenta-2,4-dienoate has a molecular weight of 460.78 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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]-2-ethylpenta-2,4-dienoate is sourced from PubChem (CID 71545671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).