(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol

C26H42OSi2 — CID 11101999

IUPAC(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol
SMILESCC(C)(C)[Si](C)(C)[C@@H](C#C[Si](C)(C)C)[C@H](O)C1=C(C#CC2=CCCCC2)CCC1
InChIInChI=1S/C26H42OSi2/c1-26(2,3)29(7,8)24(19-20-28(4,5)6)25(27)23-16-12-15-22(23)18-17-21-13-10-9-11-14-21/h13,24-25,27H,9-12,14-16H2,1-8H3/t24-,25+/m0/s1
InChIKeyJEOKNXQLJJQFIQ-LOSJGSFVSA-N
MW426.79 g/mol
LogP7.09
Rot. Bonds3

About (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol

(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol (PubChem CID 11101999) has the molecular formula C26H42OSi2 and a molecular weight of 426.79 g/mol. Its IUPAC name is (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol
PubChem CID11101999
Molecular FormulaC26H42OSi2
Molecular Weight426.79 g/mol
Exact Mass426.28
IUPAC Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol
SMILESCC(C)(C)[Si](C)(C)[C@@H](C#C[Si](C)(C)C)[C@H](O)C1=C(C#CC2=CCCCC2)CCC1
InChIInChI=1S/C26H42OSi2/c1-26(2,3)29(7,8)24(19-20-28(4,5)6)25(27)23-16-12-15-22(23)18-17-21-13-10-9-11-14-21/h13,24-25,27H,9-12,14-16H2,1-8H3/t24-,25+/m0/s1
InChIKeyJEOKNXQLJJQFIQ-LOSJGSFVSA-N
XLogP7.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol with MolForge

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Related Compounds

(E)-1-(cyclohexen-1-yl)-3-trimethylsilylprop-2-en-1-ol
CID 12935867
(1E)-1-[(2E)-2-hexylidenecyclohexylidene]-1-trimethylsilyldecan-2-ol
CID 10739293
(6E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyldodeca-1,6-dien-11-yn-3-ol
CID 11359645
(1S)-3-[2-tri(propan-2-yl)silylethynyl]cyclopent-2-en-1-ol
CID 11459757
1-(Cyclohexen-1-yl)-3-trimethylsilylpropan-1-ol
CID 101386357
(1s,2r)-2-(t-Butyldimethylsilyl)-1-[2-(3-methyl-3-buten-1-ynyl)-1-cyclopentenyl]-4-(trimethylsilyl)-3-butyn-1-ol
CID 101997623
(6E)-2,6-dimethyl-11-trimethylsilylundeca-1,6-dien-10-yn-3-ol
CID 122380458
1-(2-Ethynylcyclopenten-1-yl)-4-trimethylsilylbut-2-yn-1-ol
CID 134884576
4-Butyl-1-(2-hex-1-ynylcyclopenten-1-yl)-4-trimethylsilyloct-2-yn-1-ol
CID 134884962
4-Methyl-1-(2-prop-1-ynylcyclopenten-1-yl)-4-trimethylsilylpent-2-yn-1-ol
CID 134897048
(Z)-6-trimethylsilyltetradec-5-en-7-ol
CID 134931656
(1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)pentan-1-ol
CID 10518216

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol?
The IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol (CID 11101999) is (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol.
What is the SMILES notation for (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol?
The canonical SMILES for (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol is CC(C)(C)[Si](C)(C)[C@@H](C#C[Si](C)(C)C)[C@H](O)C1=C(C#CC2=CCCCC2)CCC1.
What is the InChIKey of (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol?
The InChIKey is JEOKNXQLJJQFIQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H42OSi2/c1-26(2,3)29(7,8)24(19-20-28(4,5)6)25(27)23-16-12-15-22(23)18-17-21-13-10-9-11-14-21/h13,24-25,27H,9-12,14-16H2,1-8H3/t24-,25+/m0/s1.
What are the key properties of (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol?
(1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol has a molecular weight of 426.79 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[tert-butyl(dimethyl)silyl]-1-[2-[2-(cyclohexen-1-yl)ethynyl]cyclopenten-1-yl]-4-trimethylsilylbut-3-yn-1-ol is sourced from PubChem (CID 11101999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).