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-methylpenta-2,4-dienoate

C27H46O3Si — CID 71546758

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-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(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/C27H46O3Si/c1-11-29-26(28)19(3)13-12-14-23-18(2)15-16-22-17-20(4)25(21(5)24(22)23)30-31(9,10)27(6,7)8/h12-16,18,20-25H,11,17H2,1-10H3/b14-12+,19-13+/t18-,20+,21-,22-,23-,24-,25-/m0/s1
InChIKeyYVIMZHMOWVZEGF-MBEIFUOCSA-N
MW446.75 g/mol
LogP7.17
Rot. Bonds6

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-methylpenta-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-methylpenta-2,4-dienoate (PubChem CID 71546758) has the molecular formula C27H46O3Si and a molecular weight of 446.75 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-methylpenta-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-methylpenta-2,4-dienoate
PubChem CID71546758
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
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-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C(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/C27H46O3Si/c1-11-29-26(28)19(3)13-12-14-23-18(2)15-16-22-17-20(4)25(21(5)24(22)23)30-31(9,10)27(6,7)8/h12-16,18,20-25H,11,17H2,1-10H3/b14-12+,19-13+/t18-,20+,21-,22-,23-,24-,25-/m0/s1
InChIKeyYVIMZHMOWVZEGF-MBEIFUOCSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 57.17
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-methylpenta-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-methylpenta-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-methylpenta-2,4-dienoate (CID 71546758) 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-methylpenta-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-methylpenta-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-methylpenta-2,4-dienoate is CCOC(=O)/C(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 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-methylpenta-2,4-dienoate?
The InChIKey is YVIMZHMOWVZEGF-MBEIFUOCSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-11-29-26(28)19(3)13-12-14-23-18(2)15-16-22-17-20(4)25(21(5)24(22)23)30-31(9,10)27(6,7)8/h12-16,18,20-25H,11,17H2,1-10H3/b14-12+,19-13+/t18-,20+,21-,22-,23-,24-,25-/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-methylpenta-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-methylpenta-2,4-dienoate has a molecular weight of 446.75 g/mol, XLogP of 7.17, 6 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-methylpenta-2,4-dienoate is sourced from PubChem (CID 71546758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).