ethyl (E)-3-[(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]prop-2-enoate

C24H42O3Si — CID 71545511

IUPACethyl (E)-3-[(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]prop-2-enoate
SMILESCCOC(=O)/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/C24H42O3Si/c1-10-26-21(25)14-13-20-16(2)11-12-19-15-17(3)23(18(4)22(19)20)27-28(8,9)24(5,6)7/h11-14,16-20,22-23H,10,15H2,1-9H3/b14-13+/t16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyUJBZVNQUSYTJEK-YXPCQMJCSA-N
MW406.68 g/mol
LogP6.23
Rot. Bonds5

About ethyl (E)-3-[(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]prop-2-enoate

ethyl (E)-3-[(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]prop-2-enoate (PubChem CID 71545511) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is ethyl (E)-3-[(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]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(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]prop-2-enoate
PubChem CID71545511
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Nameethyl (E)-3-[(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]prop-2-enoate
SMILESCCOC(=O)/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/C24H42O3Si/c1-10-26-21(25)14-13-20-16(2)11-12-19-15-17(3)23(18(4)22(19)20)27-28(8,9)24(5,6)7/h11-14,16-20,22-23H,10,15H2,1-9H3/b14-13+/t16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyUJBZVNQUSYTJEK-YXPCQMJCSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.23
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'}

Analyze ethyl (E)-3-[(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]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(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]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(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]prop-2-enoate (CID 71545511) is ethyl (E)-3-[(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]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(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]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(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]prop-2-enoate is CCOC(=O)/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 (E)-3-[(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]prop-2-enoate?
The InChIKey is UJBZVNQUSYTJEK-YXPCQMJCSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-10-26-21(25)14-13-20-16(2)11-12-19-15-17(3)23(18(4)22(19)20)27-28(8,9)24(5,6)7/h11-14,16-20,22-23H,10,15H2,1-9H3/b14-13+/t16-,17+,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of ethyl (E)-3-[(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]prop-2-enoate?
ethyl (E)-3-[(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]prop-2-enoate has a molecular weight of 406.68 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(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]prop-2-enoate is sourced from PubChem (CID 71545511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).