(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

C29H48OSi2 — CID 135064806

IUPAC(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#C[C@@](O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3/t27?,29-/m1/s1
InChIKeyLAEMSARKRBYJJW-ZBAATNBSSA-N
MW468.87 g/mol
LogP7.60
Rot. Bonds3

About (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (PubChem CID 135064806) has the molecular formula C29H48OSi2 and a molecular weight of 468.87 g/mol. Its IUPAC name is (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
PubChem CID135064806
Molecular FormulaC29H48OSi2
Molecular Weight468.87 g/mol
Exact Mass468.32
IUPAC Name(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
SMILESCC(C)[Si](C#C[C@@](O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3/t27?,29-/m1/s1
InChIKeyLAEMSARKRBYJJW-ZBAATNBSSA-N
XLogP7.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 57.60
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 (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol with MolForge

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Related Compounds

8-(4-Tert-butylcyclohexen-1-yl)octa-1,7-diynyl-tri(propan-2-yl)silane
CID 11475033
tert-butyl-dimethyl-[[(7Z)-8,15,15-trimethyl-4-methylidene-1-bicyclo[9.3.1]pentadeca-7,11-dien-2,9-diynyl]oxy]silane
CID 11125220
1-(4-Tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
CID 11282783
4-(4-Tert-butylcyclohexen-1-yl)-2-methylbut-3-yn-2-ol
CID 13449443
1-(4-Tert-butylcyclohexen-1-yl)-7-[tert-butyl(dimethyl)silyl]-5,5-dimethylhepta-1,6-diyn-3-ol
CID 102353587
[(Z)-1-(4-tert-butylcyclohexen-1-yl)oct-3-en-1-yn-3-yl]-trimethylsilane
CID 102596956
tert-butyl-dimethyl-[[(7E)-8,15,15-trimethyl-4-methylidene-1-bicyclo[9.3.1]pentadeca-7,11-dien-2,9-diynyl]oxy]silane
CID 176516785

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The IUPAC name of (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (CID 135064806) is (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.
What is the SMILES notation for (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The canonical SMILES for (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is CC(C)[Si](C#C[C@@](O)(C#CC1=CCC(C(C)(C)C)CC1)C#C[Si](C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
The InChIKey is LAEMSARKRBYJJW-ZBAATNBSSA-N. The full InChI is InChI=1S/C29H48OSi2/c1-23(2)32(24(3)4,25(5)6)22-20-29(30,19-21-31(10,11)12)18-17-26-13-15-27(16-14-26)28(7,8)9/h13,23-25,27,30H,14-16H2,1-12H3/t27?,29-/m1/s1.
What are the key properties of (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?
(3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol has a molecular weight of 468.87 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-tert-butylcyclohexen-1-yl)-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is sourced from PubChem (CID 135064806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).