(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C26H44O2Si — CID 134980794

IUPAC(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C26H44O2Si/c1-20(14-15-24-22(3)18-23(27)19-26(24,7)8)12-11-13-21(2)16-17-28-29(9,10)25(4,5)6/h11-16,23,27H,17-19H2,1-10H3/b13-11-,15-14+,20-12+,21-16+/t23-/m1/s1
InChIKeyKJGCUHGSEZJKCK-YEBAMIRJSA-N
MW416.72 g/mol
LogP7.51
Rot. Bonds7

About (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 134980794) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID134980794
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C26H44O2Si/c1-20(14-15-24-22(3)18-23(27)19-26(24,7)8)12-11-13-21(2)16-17-28-29(9,10)25(4,5)6/h11-16,23,27H,17-19H2,1-10H3/b13-11-,15-14+,20-12+,21-16+/t23-/m1/s1
InChIKeyKJGCUHGSEZJKCK-YEBAMIRJSA-N
XLogP7.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

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b-Citraurinene
CID 131751848
Retin-3,15-diol
CID 6505649
beta-Citraurol
CID 23426325
(3R)-all-trans-3-hydroxyretinol
CID 22797834
(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 23251168
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-hydroxy-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 100919357
beta-Citraurinene
CID 90429320
b-Citraurinol
CID 131751847
12'-Apo-b-carotene-3,12'-diol
CID 131751907
(1r)-4-((1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl)-3,5,5-Trimethylcyclohex-3-En-1-Ol
CID 5287502

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 134980794) is (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is KJGCUHGSEZJKCK-YEBAMIRJSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-20(14-15-24-22(3)18-23(27)19-26(24,7)8)12-11-13-21(2)16-17-28-29(9,10)25(4,5)6/h11-16,23,27H,17-19H2,1-10H3/b13-11-,15-14+,20-12+,21-16+/t23-/m1/s1.
What are the key properties of (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 416.72 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 134980794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).