[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane

C35H62F2O2Si2 — CID 89172099

IUPAC[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
SMILESC=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]23)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C35H62F2O2Si2/c1-10-40(11-2,12-3)38-32-24-28(25-33(27(32)8)39-41(13-4,14-5)15-6)18-19-29-17-16-22-35(9)30(20-21-31(29)35)26(7)23-34(36)37/h18-19,26,30-34H,8,10-17,20-25H2,1-7,9H3/b29-19+/t26-,30-,31+,32-,33-,35-/m1/s1
InChIKeyYJRDQFCKWGLWPV-YKDNJCGESA-N
MW609.05 g/mol
LogP11.48
Rot. Bonds14

About [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane

[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane (PubChem CID 89172099) has the molecular formula C35H62F2O2Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
PubChem CID89172099
Molecular FormulaC35H62F2O2Si2
Molecular Weight609.05 g/mol
Exact Mass608.43
IUPAC Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
SMILESC=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]23)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C35H62F2O2Si2/c1-10-40(11-2,12-3)38-32-24-28(25-33(27(32)8)39-41(13-4,14-5)15-6)18-19-29-17-16-22-35(9)30(20-21-31(29)35)26(7)23-34(36)37/h18-19,26,30-34H,8,10-17,20-25H2,1-7,9H3/b29-19+/t26-,30-,31+,32-,33-,35-/m1/s1
InChIKeyYJRDQFCKWGLWPV-YKDNJCGESA-N
XLogP11.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane (CID 89172099) is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The canonical SMILES for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane is C=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]23)C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The InChIKey is YJRDQFCKWGLWPV-YKDNJCGESA-N. The full InChI is InChI=1S/C35H62F2O2Si2/c1-10-40(11-2,12-3)38-32-24-28(25-33(27(32)8)39-41(13-4,14-5)15-6)18-19-29-17-16-22-35(9)30(20-21-31(29)35)26(7)23-34(36)37/h18-19,26,30-34H,8,10-17,20-25H2,1-7,9H3/b29-19+/t26-,30-,31+,32-,33-,35-/m1/s1.
What are the key properties of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane has a molecular weight of 609.05 g/mol, XLogP of 11.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane is sourced from PubChem (CID 89172099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).