[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C36H65FO2Si2 — CID 91197503

IUPAC[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C36H65FO2Si2/c1-26(16-14-22-35(6,7)39-40(9,10)11)31-20-21-32-28(17-15-23-36(31,32)8)18-19-29-24-30(25-33(37)27(29)2)38-41(12,13)34(3,4)5/h18-19,26,30-33H,2,14-17,20-25H2,1,3-13H3/t26-,30-,31-,32+,33+,36-/m1/s1
InChIKeyPKFALRWGLKJOTL-GEQWDBJMSA-N
MW605.08 g/mol
LogP11.57
Rot. Bonds10

About [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 91197503) has the molecular formula C36H65FO2Si2 and a molecular weight of 605.08 g/mol. Its IUPAC name is [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID91197503
Molecular FormulaC36H65FO2Si2
Molecular Weight605.08 g/mol
Exact Mass604.45
IUPAC Name[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C36H65FO2Si2/c1-26(16-14-22-35(6,7)39-40(9,10)11)31-20-21-32-28(17-15-23-36(31,32)8)18-19-29-24-30(25-33(37)27(29)2)38-41(12,13)34(3,4)5/h18-19,26,30-33H,2,14-17,20-25H2,1,3-13H3/t26-,30-,31-,32+,33+,36-/m1/s1
InChIKeyPKFALRWGLKJOTL-GEQWDBJMSA-N
XLogP11.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.08
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 91197503) is [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](C)(C)C)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,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PKFALRWGLKJOTL-GEQWDBJMSA-N. The full InChI is InChI=1S/C36H65FO2Si2/c1-26(16-14-22-35(6,7)39-40(9,10)11)31-20-21-32-28(17-15-23-36(31,32)8)18-19-29-24-30(25-33(37)27(29)2)38-41(12,13)34(3,4)5/h18-19,26,30-33H,2,14-17,20-25H2,1,3-13H3/t26-,30-,31-,32+,33+,36-/m1/s1.
What are the key properties of [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 605.08 g/mol, XLogP of 11.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91197503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).