(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile

C26H44INOSi — CID 11455515

IUPAC(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C)[C@](C)(CC/C(C)=C/I)[C@@H]1C#N
InChIInChI=1S/C26H44INOSi/c1-11-19(2)16-24(29-30(9,10)25(5,6)7)22-13-12-21(4)26(8,23(22)18-28)15-14-20(3)17-27/h11,16-17,21-24H,1,12-15H2,2-10H3/b19-16+,20-17+/t21-,22-,23-,24-,26+/m1/s1
InChIKeyNXTFGQNJPJGORS-BGPLXQQPSA-N
MW541.63 g/mol
LogP8.82
Rot. Bonds8

About (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile

(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 11455515) has the molecular formula C26H44INOSi and a molecular weight of 541.63 g/mol. Its IUPAC name is (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID11455515
Molecular FormulaC26H44INOSi
Molecular Weight541.63 g/mol
Exact Mass541.22
IUPAC Name(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C)[C@](C)(CC/C(C)=C/I)[C@@H]1C#N
InChIInChI=1S/C26H44INOSi/c1-11-19(2)16-24(29-30(9,10)25(5,6)7)22-13-12-21(4)26(8,23(22)18-28)15-14-20(3)17-27/h11,16-17,21-24H,1,12-15H2,2-10H3/b19-16+,20-17+/t21-,22-,23-,24-,26+/m1/s1
InChIKeyNXTFGQNJPJGORS-BGPLXQQPSA-N
XLogP8.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile (CID 11455515) is (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile is C=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C)[C@](C)(CC/C(C)=C/I)[C@@H]1C#N.
What is the InChIKey of (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is NXTFGQNJPJGORS-BGPLXQQPSA-N. The full InChI is InChI=1S/C26H44INOSi/c1-11-19(2)16-24(29-30(9,10)25(5,6)7)22-13-12-21(4)26(8,23(22)18-28)15-14-20(3)17-27/h11,16-17,21-24H,1,12-15H2,2-10H3/b19-16+,20-17+/t21-,22-,23-,24-,26+/m1/s1.
What are the key properties of (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile?
(1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 541.63 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R)-6-[(1S,2E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylpenta-2,4-dienyl]-2-[(E)-4-iodo-3-methylbut-3-enyl]-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11455515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).