(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol

C21H40O2Si — CID 12003563

IUPAC(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol
SMILESC=C[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1/C=C(\CO)O[Si](CC)(CC)CC
InChIInChI=1S/C21H40O2Si/c1-8-17-14-19(21(5,6)7)13-12-18(17)15-20(16-22)23-24(9-2,10-3)11-4/h8,15,17-19,22H,1,9-14,16H2,2-7H3/b20-15+/t17-,18+,19-/m0/s1
InChIKeyWUSTWNMVTJAAGS-WJPBOLIXSA-N
MW352.64 g/mol
LogP6.15
Rot. Bonds8

About (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol

(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol (PubChem CID 12003563) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol
PubChem CID12003563
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol
SMILESC=C[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1/C=C(\CO)O[Si](CC)(CC)CC
InChIInChI=1S/C21H40O2Si/c1-8-17-14-19(21(5,6)7)13-12-18(17)15-20(16-22)23-24(9-2,10-3)11-4/h8,15,17-19,22H,1,9-14,16H2,2-7H3/b20-15+/t17-,18+,19-/m0/s1
InChIKeyWUSTWNMVTJAAGS-WJPBOLIXSA-N
XLogP6.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol?
The IUPAC name of (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol (CID 12003563) is (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol?
The canonical SMILES for (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol is C=C[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1/C=C(\CO)O[Si](CC)(CC)CC.
What is the InChIKey of (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol?
The InChIKey is WUSTWNMVTJAAGS-WJPBOLIXSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-8-17-14-19(21(5,6)7)13-12-18(17)15-20(16-22)23-24(9-2,10-3)11-4/h8,15,17-19,22H,1,9-14,16H2,2-7H3/b20-15+/t17-,18+,19-/m0/s1.
What are the key properties of (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol?
(E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol has a molecular weight of 352.64 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2R,4S)-4-tert-butyl-2-ethenylcyclohexyl]-2-triethylsilyloxyprop-2-en-1-ol is sourced from PubChem (CID 12003563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).