[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane

C36H66F2O2Si2 — CID 88867220

IUPAC[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
SMILESC=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@](C)(C[C@H](C)CC(F)F)[C@H]2CCC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C36H66F2O2Si2/c1-11-19-32-31(20-18-23-36(32,10)27-28(8)24-35(37)38)22-21-30-25-33(39-41(12-2,13-3)14-4)29(9)34(26-30)40-42(15-5,16-6)17-7/h21-22,28,32-35H,9,11-20,23-27H2,1-8,10H3/b31-22+/t28-,32+,33-,34-,36-/m1/s1
InChIKeyWFCHVRWFPVGBQQ-MWTPGIDUSA-N
MW625.09 g/mol
LogP12.26
Rot. Bonds17

About [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane

[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane (PubChem CID 88867220) has the molecular formula C36H66F2O2Si2 and a molecular weight of 625.09 g/mol. Its IUPAC name is [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
PubChem CID88867220
Molecular FormulaC36H66F2O2Si2
Molecular Weight625.09 g/mol
Exact Mass624.46
IUPAC Name[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
SMILESC=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@](C)(C[C@H](C)CC(F)F)[C@H]2CCC)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C36H66F2O2Si2/c1-11-19-32-31(20-18-23-36(32,10)27-28(8)24-35(37)38)22-21-30-25-33(39-41(12-2,13-3)14-4)29(9)34(26-30)40-42(15-5,16-6)17-7/h21-22,28,32-35H,9,11-20,23-27H2,1-8,10H3/b31-22+/t28-,32+,33-,34-,36-/m1/s1
InChIKeyWFCHVRWFPVGBQQ-MWTPGIDUSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.09
LogP ≤ 512.26
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-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The IUPAC name of [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane (CID 88867220) is [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The canonical SMILES for [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane is C=C1[C@H](O[Si](CC)(CC)CC)CC(=C/C=C2\CCC[C@](C)(C[C@H](C)CC(F)F)[C@H]2CCC)C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
The InChIKey is WFCHVRWFPVGBQQ-MWTPGIDUSA-N. The full InChI is InChI=1S/C36H66F2O2Si2/c1-11-19-32-31(20-18-23-36(32,10)27-28(8)24-35(37)38)22-21-30-25-33(39-41(12-2,13-3)14-4)29(9)34(26-30)40-42(15-5,16-6)17-7/h21-22,28,32-35H,9,11-20,23-27H2,1-8,10H3/b31-22+/t28-,32+,33-,34-,36-/m1/s1.
What are the key properties of [(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane?
[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane has a molecular weight of 625.09 g/mol, XLogP of 12.26, 17 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-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane is sourced from PubChem (CID 88867220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).