[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate

C26H40O3Si — CID 101366607

IUPAC[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate
SMILESC=CC[C@@H](Cc1ccccc1)OC(=O)CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC1
InChIInChI=1S/C26H40O3Si/c1-7-14-23(19-21-15-10-8-11-16-21)28-25(27)20-24(22-17-12-9-13-18-22)29-30(5,6)26(2,3)4/h7-8,10-11,15-16,23H,1,9,12-14,17-20H2,2-6H3/t23-/m0/s1
InChIKeyTYDJAWUMCILRBK-QHCPKHFHSA-N
MW428.69 g/mol
LogP7.35
Rot. Bonds9

About [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate

[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate (PubChem CID 101366607) has the molecular formula C26H40O3Si and a molecular weight of 428.69 g/mol. Its IUPAC name is [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate.

Molecular Properties

Compound Name[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate
PubChem CID101366607
Molecular FormulaC26H40O3Si
Molecular Weight428.69 g/mol
Exact Mass428.27
IUPAC Name[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate
SMILESC=CC[C@@H](Cc1ccccc1)OC(=O)CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC1
InChIInChI=1S/C26H40O3Si/c1-7-14-23(19-21-15-10-8-11-16-21)28-25(27)20-24(22-17-12-9-13-18-22)29-30(5,6)26(2,3)4/h7-8,10-11,15-16,23H,1,9,12-14,17-20H2,2-6H3/t23-/m0/s1
InChIKeyTYDJAWUMCILRBK-QHCPKHFHSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-phenylpent-4-en-2-yl] (3E)-3-[tert-butyl(dimethyl)silyl]oxyhexa-3,5-dienoate
CID 101366605
[(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate
CID 101366608
phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
CID 24997824
[tert-butyl(dimethyl)silyl] 2-phenylacetate
CID 528591
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
CID 54130199
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]-methylamino]-3-phenylpropanoate
CID 91753830
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate
CID 134813788
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
[(2S)-2-(methoxymethoxy)pent-4-enyl]benzene
CID 101457567

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate?
The IUPAC name of [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate (CID 101366607) is [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate.
What is the SMILES notation for [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate?
The canonical SMILES for [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate is C=CC[C@@H](Cc1ccccc1)OC(=O)CC(O[Si](C)(C)C(C)(C)C)=C1CCCCC1.
What is the InChIKey of [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate?
The InChIKey is TYDJAWUMCILRBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H40O3Si/c1-7-14-23(19-21-15-10-8-11-16-21)28-25(27)20-24(22-17-12-9-13-18-22)29-30(5,6)26(2,3)4/h7-8,10-11,15-16,23H,1,9,12-14,17-20H2,2-6H3/t23-/m0/s1.
What are the key properties of [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate?
[(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate has a molecular weight of 428.69 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylpent-4-en-2-yl] 3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylidenepropanoate is sourced from PubChem (CID 101366607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).