methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate

C18H27ClO3Si — CID 11727963

IUPACmethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClO3Si/c1-8-15(22-23(6,7)18(2,3)4)16(17(20)21-5)13-9-11-14(19)12-10-13/h8-12,15-16H,1H2,2-7H3/t15-,16+/m0/s1
InChIKeyOSFVIZGSZYAOHV-JKSUJKDBSA-N
MW354.95 g/mol
LogP5.17
Rot. Bonds6

About methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate

methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate (PubChem CID 11727963) has the molecular formula C18H27ClO3Si and a molecular weight of 354.95 g/mol. Its IUPAC name is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate
PubChem CID11727963
Molecular FormulaC18H27ClO3Si
Molecular Weight354.95 g/mol
Exact Mass354.14
IUPAC Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClO3Si/c1-8-15(22-23(6,7)18(2,3)4)16(17(20)21-5)13-9-11-14(19)12-10-13/h8-12,15-16H,1H2,2-7H3/t15-,16+/m0/s1
InChIKeyOSFVIZGSZYAOHV-JKSUJKDBSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.95
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate?
The IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate (CID 11727963) is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate?
The canonical SMILES for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate?
The InChIKey is OSFVIZGSZYAOHV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27ClO3Si/c1-8-15(22-23(6,7)18(2,3)4)16(17(20)21-5)13-9-11-14(19)12-10-13/h8-12,15-16H,1H2,2-7H3/t15-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate?
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate has a molecular weight of 354.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)pent-4-enoate is sourced from PubChem (CID 11727963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).