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

C19H29ClO3Si — CID 10926723

IUPACmethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C19H29ClO3Si/c1-8-9-16(23-24(6,7)19(2,3)4)17(18(21)22-5)14-10-12-15(20)13-11-14/h8-13,16-17H,1-7H3/b9-8+/t16-,17+/m1/s1
InChIKeyRGYSWUOHWPJSBF-LJFOUZCWSA-N
MW368.98 g/mol
LogP5.56
Rot. Bonds6

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

methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate (PubChem CID 10926723) has the molecular formula C19H29ClO3Si and a molecular weight of 368.98 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate
PubChem CID10926723
Molecular FormulaC19H29ClO3Si
Molecular Weight368.98 g/mol
Exact Mass368.16
IUPAC Namemethyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C19H29ClO3Si/c1-8-9-16(23-24(6,7)19(2,3)4)17(18(21)22-5)14-10-12-15(20)13-11-14/h8-13,16-17H,1-7H3/b9-8+/t16-,17+/m1/s1
InChIKeyRGYSWUOHWPJSBF-LJFOUZCWSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.98
LogP ≤ 55.56
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 (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate (CID 10926723) is methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate is C/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 (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate?
The InChIKey is RGYSWUOHWPJSBF-LJFOUZCWSA-N. The full InChI is InChI=1S/C19H29ClO3Si/c1-8-9-16(23-24(6,7)19(2,3)4)17(18(21)22-5)14-10-12-15(20)13-11-14/h8-13,16-17H,1-7H3/b9-8+/t16-,17+/m1/s1.
What are the key properties of methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate?
methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate has a molecular weight of 368.98 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)hex-4-enoate is sourced from PubChem (CID 10926723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).