[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane

C38H71FO2Si2 — CID 174116946

IUPAC[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O[Si](C)(C)C(C)(C)C)C[C@H](F)C3)CCC[C@]12C
InChIInChI=1S/C38H71FO2Si2/c1-13-43(14-2,15-3)41-37(8,9)24-16-18-29(4)34-22-23-35-31(19-17-25-38(34,35)10)21-20-30-26-32(39)28-33(27-30)40-42(11,12)36(5,6)7/h20-21,29,32-35H,13-19,22-28H2,1-12H3/b30-20+,31-21+/t29-,32-,33?,34-,35+,38-/m1/s1
InChIKeyADIFHQLGLOEZQO-QRUHGHNESA-N
MW635.15 g/mol
LogP12.57
Rot. Bonds13

About [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane

[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 174116946) has the molecular formula C38H71FO2Si2 and a molecular weight of 635.15 g/mol. Its IUPAC name is [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID174116946
Molecular FormulaC38H71FO2Si2
Molecular Weight635.15 g/mol
Exact Mass634.50
IUPAC Name[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O[Si](C)(C)C(C)(C)C)C[C@H](F)C3)CCC[C@]12C
InChIInChI=1S/C38H71FO2Si2/c1-13-43(14-2,15-3)41-37(8,9)24-16-18-29(4)34-22-23-35-31(19-17-25-38(34,35)10)21-20-30-26-32(39)28-33(27-30)40-42(11,12)36(5,6)7/h20-21,29,32-35H,13-19,22-28H2,1-12H3/b30-20+,31-21+/t29-,32-,33?,34-,35+,38-/m1/s1
InChIKeyADIFHQLGLOEZQO-QRUHGHNESA-N
XLogP12.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.15
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane (CID 174116946) is [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O[Si](C)(C)C(C)(C)C)C[C@H](F)C3)CCC[C@]12C.
What is the InChIKey of [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ADIFHQLGLOEZQO-QRUHGHNESA-N. The full InChI is InChI=1S/C38H71FO2Si2/c1-13-43(14-2,15-3)41-37(8,9)24-16-18-29(4)34-22-23-35-31(19-17-25-38(34,35)10)21-20-30-26-32(39)28-33(27-30)40-42(11,12)36(5,6)7/h20-21,29,32-35H,13-19,22-28H2,1-12H3/b30-20+,31-21+/t29-,32-,33?,34-,35+,38-/m1/s1.
What are the key properties of [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane?
[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 635.15 g/mol, XLogP of 12.57, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174116946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).