methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate

C18H28O3Si — CID 99772458

IUPACmethyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m0/s1
InChIKeyTYRBHCKOOYRDSX-INIZCTEOSA-N
MW320.51 g/mol
LogP4.52
Rot. Bonds6

About methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate

methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate (PubChem CID 99772458) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
PubChem CID99772458
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Namemethyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m0/s1
InChIKeyTYRBHCKOOYRDSX-INIZCTEOSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate (CID 99772458) is methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate is C=C(C(=O)OC)[C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The InChIKey is TYRBHCKOOYRDSX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m0/s1.
What are the key properties of methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate has a molecular weight of 320.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 99772458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).