[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C36H59FOSi — CID 58896110

IUPAC[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(C)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C36H59FOSi/c1-12-35(8,13-2)22-14-16-26(3)31-20-21-32-28(17-15-23-36(31,32)9)18-19-29-24-30(25-33(37)27(29)4)38-39(10,11)34(5,6)7/h14,18-20,22,26,30,32-33H,4,12-13,15-17,21,23-25H2,1-3,5-11H3/b22-14+,28-18+,29-19-/t26-,30+,32-,33-,36+/m0/s1
InChIKeyNRUNNEPHRGZTOX-KCUUMJKLSA-N
MW554.95 g/mol
LogP11.46
Rot. Bonds9

About [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 58896110) has the molecular formula C36H59FOSi and a molecular weight of 554.95 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID58896110
Molecular FormulaC36H59FOSi
Molecular Weight554.95 g/mol
Exact Mass554.43
IUPAC Name[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(C)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C36H59FOSi/c1-12-35(8,13-2)22-14-16-26(3)31-20-21-32-28(17-15-23-36(31,32)9)18-19-29-24-30(25-33(37)27(29)4)38-39(10,11)34(5,6)7/h14,18-20,22,26,30,32-33H,4,12-13,15-17,21,23-25H2,1-3,5-11H3/b22-14+,28-18+,29-19-/t26-,30+,32-,33-,36+/m0/s1
InChIKeyNRUNNEPHRGZTOX-KCUUMJKLSA-N
XLogP11.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 58896110) is [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(C)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NRUNNEPHRGZTOX-KCUUMJKLSA-N. The full InChI is InChI=1S/C36H59FOSi/c1-12-35(8,13-2)22-14-16-26(3)31-20-21-32-28(17-15-23-36(31,32)9)18-19-29-24-30(25-33(37)27(29)4)38-39(10,11)34(5,6)7/h14,18-20,22,26,30,32-33H,4,12-13,15-17,21,23-25H2,1-3,5-11H3/b22-14+,28-18+,29-19-/t26-,30+,32-,33-,36+/m0/s1.
What are the key properties of [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 554.95 g/mol, XLogP of 11.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58896110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).